data_BGC
#
_chem_comp.id BGC
_chem_comp.name beta-D-glucopyranose
_chem_comp.type 'D-saccharide, beta linking'
_chem_comp.pdbx_type ATOMS
_chem_comp.formula 'C6 H12 O6'
_chem_comp.mon_nstd_parent_comp_id ?
_chem_comp.pdbx_synonyms 'beta-D-glucose; D-glucose; glucose'
_chem_comp.pdbx_formal_charge 0
_chem_comp.pdbx_initial_date 2002-01-22
_chem_comp.pdbx_modified_date 2024-09-27
_chem_comp.pdbx_ambiguous_flag N
_chem_comp.pdbx_release_status REL
_chem_comp.pdbx_replaced_by ?
_chem_comp.pdbx_replaces ?
_chem_comp.formula_weight 180.156
_chem_comp.one_letter_code ?
_chem_comp.three_letter_code BGC
_chem_comp.pdbx_model_coordinates_details ?
_chem_comp.pdbx_model_coordinates_missing_flag N
_chem_comp.pdbx_ideal_coordinates_details Corina
_chem_comp.pdbx_ideal_coordinates_missing_flag N
_chem_comp.pdbx_model_coordinates_db_code 1GU3
_chem_comp.pdbx_subcomponent_list ?
_chem_comp.pdbx_processing_site EBI
_chem_comp.pdbx_pcm Y
#
loop_
_pdbx_chem_comp_synonyms.ordinal
_pdbx_chem_comp_synonyms.comp_id
_pdbx_chem_comp_synonyms.name
_pdbx_chem_comp_synonyms.provenance
_pdbx_chem_comp_synonyms.type
1 BGC beta-D-glucose PDB ?
2 BGC D-glucose PDB ?
3 BGC glucose PDB ?
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.alt_atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.charge
_chem_comp_atom.pdbx_align
_chem_comp_atom.pdbx_aromatic_flag
_chem_comp_atom.pdbx_leaving_atom_flag
_chem_comp_atom.pdbx_stereo_config
_chem_comp_atom.pdbx_backbone_atom_flag
_chem_comp_atom.pdbx_n_terminal_atom_flag
_chem_comp_atom.pdbx_c_terminal_atom_flag
_chem_comp_atom.model_Cartn_x
_chem_comp_atom.model_Cartn_y
_chem_comp_atom.model_Cartn_z
_chem_comp_atom.pdbx_model_Cartn_x_ideal
_chem_comp_atom.pdbx_model_Cartn_y_ideal
_chem_comp_atom.pdbx_model_Cartn_z_ideal
_chem_comp_atom.pdbx_component_atom_id
_chem_comp_atom.pdbx_component_comp_id
_chem_comp_atom.pdbx_ordinal
BGC C2 C2 C 0 1 N N R N N N -10.996 33.341 27.027 -1.599 0.273 -0.228 C2 BGC 1
BGC C3 C3 C 0 1 N N S N N N -12.038 32.592 26.187 -1.032 -1.069 0.244 C3 BGC 2
BGC C4 C4 C 0 1 N N S N N N -11.494 31.246 25.653 0.406 -1.210 -0.265 C4 BGC 3
BGC C5 C5 C 0 1 N N R N N N -10.708 30.453 26.718 1.234 -0.022 0.232 C5 BGC 4
BGC C6 C6 C 0 1 N N N N N N -9.957 29.291 26.064 2.657 -0.124 -0.322 C6 BGC 5
BGC C1 C1 C 0 1 N N R N N N -10.467 32.372 28.084 -0.694 1.404 0.269 C1 BGC 6
BGC O1 O1 O 0 1 N Y N N N N -9.562 33.031 28.945 -1.186 2.655 -0.214 O1 BGC 7
BGC O2 O2 O 0 1 N N N N N N -11.604 34.434 27.662 -2.915 0.448 0.302 O2 BGC 8
BGC O3 O3 O 0 1 N N N N N N -12.595 33.387 25.141 -1.829 -2.135 -0.276 O3 BGC 9
BGC O4 O4 O 0 1 N N N N N N -12.566 30.471 25.149 0.971 -2.426 0.229 O4 BGC 10
BGC O5 O5 O 0 1 N N N N N N -9.808 31.290 27.452 0.635 1.195 -0.215 O5 BGC 11
BGC O6 O6 O 0 1 N N N N N N -9.968 28.157 26.895 3.460 0.918 0.235 O6 BGC 12
BGC H2 H2 H 0 1 N N N N N N -10.168 33.665 26.379 -1.639 0.290 -1.317 H2 BGC 13
BGC H3 H3 H 0 1 N N N N N N -12.857 32.335 26.875 -1.038 -1.105 1.333 H3 BGC 14
BGC H4 H4 H 0 1 N N N N N N -10.799 31.475 24.832 0.407 -1.223 -1.355 H4 BGC 15
BGC H5 H5 H 0 1 N N N N N N -11.442 30.023 27.416 1.266 -0.033 1.322 H5 BGC 16
BGC H61 H6C1 H 0 1 N N N N N N -10.441 29.042 25.108 3.082 -1.092 -0.056 H61 BGC 17
BGC H62 H6C2 H 0 1 N N N N N N -8.915 29.593 25.880 2.632 -0.024 -1.407 H62 BGC 18
BGC H1 H1 H 0 1 N N N N N N -11.323 31.996 28.663 -0.687 1.412 1.359 H1 BGC 19
BGC HO1 HA H 0 1 N Y N N N N -9.241 32.419 29.596 -0.660 3.418 0.062 HO1 BGC 20
BGC HO2 HB H 0 1 N Y N N N N -10.958 34.898 28.182 -3.336 1.279 0.043 HO2 BGC 21
BGC HO3 HC H 0 1 N Y N N N N -13.231 32.874 24.657 -2.755 -2.104 0.001 HO3 BGC 22
BGC HO4 HD H 0 1 N Y N N N N -12.233 29.644 24.821 0.493 -3.221 -0.044 HO4 BGC 23
BGC HO6 H6 H 0 1 N Y N N N N -9.498 27.449 26.471 4.377 0.915 -0.072 HO6 BGC 24
#
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.value_order
_chem_comp_bond.pdbx_aromatic_flag
_chem_comp_bond.pdbx_stereo_config
_chem_comp_bond.pdbx_ordinal
BGC C2 C3 SING N N 1
BGC C2 C1 SING N N 2
BGC C2 O2 SING N N 3
BGC C2 H2 SING N N 4
BGC C3 C4 SING N N 5
BGC C3 O3 SING N N 6
BGC C3 H3 SING N N 7
BGC C4 C5 SING N N 8
BGC C4 O4 SING N N 9
BGC C4 H4 SING N N 10
BGC C5 C6 SING N N 11
BGC C5 O5 SING N N 12
BGC C5 H5 SING N N 13
BGC C6 O6 SING N N 14
BGC C6 H61 SING N N 15
BGC C6 H62 SING N N 16
BGC C1 O1 SING N N 17
BGC C1 O5 SING N N 18
BGC C1 H1 SING N N 19
BGC O1 HO1 SING N N 20
BGC O2 HO2 SING N N 21
BGC O3 HO3 SING N N 22
BGC O4 HO4 SING N N 23
BGC O6 HO6 SING N N 24
#
loop_
_pdbx_chem_comp_descriptor.comp_id
_pdbx_chem_comp_descriptor.type
_pdbx_chem_comp_descriptor.program
_pdbx_chem_comp_descriptor.program_version
_pdbx_chem_comp_descriptor.descriptor
BGC SMILES ACDLabs 12.01 'OC1C(O)C(OC(O)C1O)CO'
BGC InChI InChI 1.03 'InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1'
BGC InChIKey InChI 1.03 WQZGKKKJIJFFOK-VFUOTHLCSA-N
BGC SMILES_CANONICAL CACTVS 3.370 'OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O'
BGC SMILES CACTVS 3.370 'OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O'
BGC SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 'C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O'
BGC SMILES 'OpenEye OEToolkits' 1.7.6 'C(C1C(C(C(C(O1)O)O)O)O)O'
#
loop_
_pdbx_chem_comp_identifier.comp_id
_pdbx_chem_comp_identifier.type
_pdbx_chem_comp_identifier.program
_pdbx_chem_comp_identifier.program_version
_pdbx_chem_comp_identifier.identifier
BGC 'SYSTEMATIC NAME' ACDLabs 12.01 beta-D-glucopyranose
BGC 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 '(2R,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol'
BGC 'CONDENSED IUPAC CARBOHYDRATE SYMBOL' GMML 1.0 DGlcpb
BGC 'COMMON NAME' GMML 1.0 b-D-glucopyranose
BGC 'IUPAC CARBOHYDRATE SYMBOL' PDB-CARE 1.0 b-D-Glcp
BGC 'SNFG CARBOHYDRATE SYMBOL' GMML 1.0 Glc
#
loop_
_pdbx_chem_comp_feature.comp_id
_pdbx_chem_comp_feature.type
_pdbx_chem_comp_feature.value
_pdbx_chem_comp_feature.source
_pdbx_chem_comp_feature.support
BGC 'CARBOHYDRATE ISOMER' D PDB ?
BGC 'CARBOHYDRATE RING' pyranose PDB ?
BGC 'CARBOHYDRATE ANOMER' beta PDB ?
BGC 'CARBOHYDRATE PRIMARY CARBONYL GROUP' aldose PDB ?
#
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
BGC 'Create component' 2002-01-22 EBI
BGC 'Modify leaving atom flag' 2011-05-23 EBI
BGC 'Modify descriptor' 2011-06-04 RCSB
BGC 'Modify leaving atom flag' 2012-06-22 RCSB
BGC 'Other modification' 2019-08-12 RCSB
BGC 'Other modification' 2019-12-19 RCSB
BGC 'Other modification' 2020-07-03 RCSB
BGC 'Modify name' 2020-07-17 RCSB
BGC 'Modify synonyms' 2020-07-17 RCSB
BGC 'Modify atom id' 2020-07-17 RCSB
BGC 'Modify component atom id' 2020-07-17 RCSB
BGC 'Modify PCM' 2024-09-27 PDBE
#
loop_
_pdbx_chem_comp_pcm.pcm_id
_pdbx_chem_comp_pcm.comp_id
_pdbx_chem_comp_pcm.modified_residue_id
_pdbx_chem_comp_pcm.type
_pdbx_chem_comp_pcm.category
_pdbx_chem_comp_pcm.position
_pdbx_chem_comp_pcm.polypeptide_position
_pdbx_chem_comp_pcm.comp_id_linking_atom
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession
1 BGC ASN N-Glycosylation Carbohydrate 'Amino-acid side chain' 'Any position' C1 ND2 ? ?
2 BGC CYS S-Glycosylation Carbohydrate 'Amino-acid side chain' 'Any position' C1 SG ? ?
3 BGC SER O-Glycosylation Carbohydrate 'Amino-acid side chain' 'Any position' C1 OG ? ?
4 BGC TYR O-Glycosylation Carbohydrate 'Amino-acid side chain' 'Any position' C1 OH ? ?
5 BGC ASP None Carbohydrate 'Amino-acid side chain' 'Any position' C1 OD2 ? ?
6 BGC GHP None Carbohydrate 'Amino-acid side chain' 'Any position' C1 O4 ? ?
7 BGC LYS None Carbohydrate 'Amino-acid side chain' 'Any position' C6 NZ ? ?
8 BGC THR None Carbohydrate 'Amino-acid side chain' 'Any position' C1 OG1 ? ?
#
_pdbe_chem_comp_drugbank_details.comp_id BGC
_pdbe_chem_comp_drugbank_details.drugbank_id DB02379
_pdbe_chem_comp_drugbank_details.type 'small molecule'
_pdbe_chem_comp_drugbank_details.name Beta-D-Glucose
_pdbe_chem_comp_drugbank_details.description
'A primary source of energy for living organisms. It is naturally occurring and is found in fruits and other parts of plants in its free state. It is used therapeutically in fluid and nutrient replacement.'
_pdbe_chem_comp_drugbank_details.cas_number 492-61-5
_pdbe_chem_comp_drugbank_details.mechanism_of_action ?
#
loop_
_pdbe_chem_comp_synonyms.comp_id
_pdbe_chem_comp_synonyms.name
_pdbe_chem_comp_synonyms.provenance
_pdbe_chem_comp_synonyms.type
BGC beta-D-glucose wwPDB ?
BGC D-glucose wwPDB ?
BGC glucose wwPDB ?
BGC beta-D-glucopyranose DrugBank ?
BGC 'Beta-D-glucose anhydrous' DrugBank ?
BGC 'Beta-D-glucose, anhydrous' DrugBank ?
BGC Glucoside DrugBank ?
BGC 'β-D-glucose' DrugBank ?
#
_pdbe_chem_comp_drugbank_classification.comp_id BGC
_pdbe_chem_comp_drugbank_classification.drugbank_id DB02379
_pdbe_chem_comp_drugbank_classification.parent Hexoses
_pdbe_chem_comp_drugbank_classification.kingdom 'Organic compounds'
_pdbe_chem_comp_drugbank_classification.class 'Organooxygen compounds'
_pdbe_chem_comp_drugbank_classification.superclass 'Organic oxygen compounds'
_pdbe_chem_comp_drugbank_classification.description
'This compound belongs to the class of organic compounds known as hexoses. These are monosaccharides in which the sugar unit is a is a six-carbon containing moeity.'
#
loop_
_pdbe_chem_comp_drugbank_targets.comp_id
_pdbe_chem_comp_drugbank_targets.drugbank_id
_pdbe_chem_comp_drugbank_targets.name
_pdbe_chem_comp_drugbank_targets.organism
_pdbe_chem_comp_drugbank_targets.uniprot_id
_pdbe_chem_comp_drugbank_targets.pharmacologically_active
_pdbe_chem_comp_drugbank_targets.ordinal
BGC DB02379 'Neutral alpha-glucosidase AB' Humans Q14697 yes 1
BGC DB02379 'Neutral alpha-glucosidase C' Humans Q8TET4 yes 2
BGC DB02379 Hexokinase-4 Humans P35557 yes 3
BGC DB02379 'Lysosomal alpha-glucosidase' Humans P10253 yes 4
BGC DB02379 'Enoyl-[acyl-carrier-protein] reductase [NADH]' 'Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)' P9WGR1 yes 5
BGC DB02379 'Prostaglandin G/H synthase 1' Humans P23219 yes 6
BGC DB02379 'Glycogen phosphorylase, muscle form' Humans P11217 yes 7
BGC DB02379 'Pancreatic alpha-amylase' Humans P04746 yes 8
BGC DB02379 Chondroitinase-B 'Pedobacter heparinus (strain ATCC 13125 / DSM 2366 / NCIB 9290)' Q46079 unknown 9
BGC DB02379 'Endoglucanase 5A' 'Bacillus agaradhaerens' O85465 unknown 10
BGC DB02379 'Lactase-like protein' Humans Q6UWM7 unknown 11
BGC DB02379 'Xylose isomerase' 'Streptomyces olivochromogenes' P15587 unknown 12
BGC DB02379 'Ferrichrome-iron receptor' 'Escherichia coli (strain K12)' P06971 unknown 13
BGC DB02379 'Neopullulanase 1' 'Thermoactinomyces vulgaris' Q60053 unknown 14
BGC DB02379 'Cyclomaltodextrin glucanotransferase' 'Bacillus circulans' P30920 unknown 15
BGC DB02379 Myoglobin Humans P02144 unknown 16
BGC DB02379 Hexokinase-1 Humans P19367 unknown 17
BGC DB02379 Alpha-amylase 'Bacillus subtilis (strain 168)' P00691 unknown 18
BGC DB02379 Exoglucanase/xylanase 'Cellulomonas fimi' P07986 unknown 19
BGC DB02379 'Cyclomaltodextrin glucanotransferase' 'Bacillus sp. (strain 1011)' P05618 unknown 20
BGC DB02379 'Endoglucanase G' 'Clostridium cellulolyticum (strain ATCC 35319 / DSM 5812 / JCM 6584 / H10)' P37700 unknown 21
BGC DB02379 Galectin-7 Humans P47929 unknown 22
BGC DB02379 'Cholera enterotoxin subunit B' 'Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)' P01556 unknown 23
BGC DB02379 'Dimethyl sulfoxide/trimethylamine N-oxide reductase' 'Rhodobacter sphaeroides' Q57366 unknown 24
BGC DB02379 'Alpha-amylase 2B' Humans P19961 unknown 25
BGC DB02379 'Neopullulanase 2' 'Thermoactinomyces vulgaris' Q08751 unknown 26
BGC DB02379 'Botulinum neurotoxin type B' 'Clostridium botulinum' P10844 unknown 27
BGC DB02379 'Tetanus toxin' 'Clostridium tetani (strain Massachusetts / E88)' P04958 unknown 28
BGC DB02379 'Xylose isomerase' 'Streptomyces rubiginosus' P24300 unknown 29
BGC DB02379 'Glucan 1,4-alpha-maltohexaosidase' 'Bacillus sp. (strain 707)' P19571 unknown 30
BGC DB02379 'Glucan 1,4-alpha-maltotetraohydrolase' 'Pseudomonas stutzeri' P13507 unknown 31
BGC DB02379 'Endoglucanase F' 'Clostridium cellulolyticum (strain ATCC 35319 / DSM 5812 / JCM 6584 / H10)' P37698 unknown 32
BGC DB02379 'Glucose--fructose oxidoreductase' 'Zymomonas mobilis subsp. mobilis (strain ATCC 31821 / ZM4 / CP4)' Q07982 unknown 33
BGC DB02379 'Tail fiber protein' 'Enterobacteria phage P22' P12528 unknown 34
BGC DB02379 'Glycogen phosphorylase, liver form' Humans P06737 unknown 35
BGC DB02379 'Pulmonary surfactant-associated protein D' Humans P35247 unknown 36
BGC DB02379 'Interferon beta' Humans P01574 unknown 37
BGC DB02379 Alpha-amylase 'Pseudoalteromonas haloplanktis' P29957 unknown 38
BGC DB02379 'Putative glycosyltransferase 6 domain-containing protein 1' Humans Q7Z4J2 unknown 39
BGC DB02379 'Glucosamine-6-phosphate isomerase 1' Humans P46926 unknown 40
BGC DB02379 Beta-amylase 'Bacillus cereus' P36924 unknown 41
BGC DB02379 'ADP-ribose pyrophosphatase, mitochondrial' Humans Q9BW91 unknown 42
BGC DB02379 'SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 5' Humans O60264 unknown 43
BGC DB02379 'Cyclomaltodextrin glucanotransferase' 'Thermoanaerobacterium thermosulfurigenes' P26827 unknown 44
BGC DB02379 'Enterotoxin type B' 'Staphylococcus aureus' P01552 unknown 45
BGC DB02379 'Maltodextrin phosphorylase' 'Escherichia coli (strain K12)' P00490 unknown 46
BGC DB02379 'Shiga-like toxin 1 subunit B' 'Bacteriophage H30' P69178 unknown 47
BGC DB02379 'Neurocan core protein' Humans O14594 unknown 48
BGC DB02379 Beta-glucanase 'Paenibacillus macerans' P23904 unknown 49
BGC DB02379 'Quinoprotein glucose dehydrogenase B' 'Acinetobacter calcoaceticus' P13650 unknown 50
BGC DB02379 Alpha-amylase 'Bacillus amyloliquefaciens' P00692 unknown 51
BGC DB02379 'Maltose-binding periplasmic protein' 'Escherichia coli (strain K12)' P0AEX9 unknown 52
BGC DB02379 'Enoyl-[acyl-carrier-protein] reductase [NADH] FabI' 'Escherichia coli (strain K12)' P0AEK4 unknown 53
BGC DB02379 'Endoglucanase A' 'Clostridium thermocellum' P0C2S2 unknown 54
BGC DB02379 'Cellulose 1,4-beta-cellobiosidase (reducing end) CelS' 'Clostridium thermocellum' P0C2S5 unknown 55
BGC DB02379 'D-galactose-binding periplasmic protein' 'Escherichia coli (strain K12)' P0AEE5 unknown 56
BGC DB02379 'Cellulase B' 'Streptomyces lividans' Q54331 unknown 57
BGC DB02379 'Aspartate ammonia-lyase' 'Escherichia coli (strain K12)' P0AC38 unknown 58
BGC DB02379 'Possible cellulase CelA1 (Endoglucanase) (Endo-1,4-beta-glucanase) (FI-cmcase) (Carboxymethyl cellulase)' 'Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)' Q79G13 unknown 59
BGC DB02379 Glucokinase 'Escherichia coli (strain K12)' P0A6V8 unknown 60
BGC DB02379 Amylase 'Bacillus sp.' O82839 unknown 61
BGC DB02379 'Fucose-binding lectin PA-IIL' 'Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG 12228)' Q9HYN5 unknown 62
BGC DB02379 'BH0236 protein' 'Bacillus halodurans (strain ATCC BAA-125 / DSM 18197 / FERM 7344 / JCM 9153 / C-125)' Q9KG76 unknown 63
BGC DB02379 Laminarinase 'Thermotoga maritima (strain ATCC 43589 / MSB8 / DSM 3109 / JCM 10099)' Q9WXN1 unknown 64
BGC DB02379 'Endo-1,4-beta-xylanase A' 'Clostridium stercorarium' Q8GJ44 unknown 65
BGC DB02379 'Cellulase B' 'Cellvibrio mixtus' O07653 unknown 66
BGC DB02379 'Endoglucanase C' 'Cellulomonas fimi (strain ATCC 484 / DSM 20113 / JCM 1341 / NBRC 15513 / NCIMB 8980 / NCTC 7547)' P14090 unknown 67
BGC DB02379 'Aldose 1-epimerase' 'Lactococcus lactis' Q9ZB17 unknown 68
BGC DB02379 Amylosucrase 'Neisseria polysaccharea' Q9ZEU2 unknown 69
BGC DB02379 'Putative monooxygenase MoxC' 'Bacillus subtilis (strain 168)' O34974 unknown 70
BGC DB02379 'Endoglucanase E1' 'Acidothermus cellulolyticus (strain ATCC 43068 / 11B)' P54583 unknown 71
BGC DB02379 'D-galactose-binding periplasmic protein' 'Salmonella typhimurium (strain LT2 / SGSC1412 / ATCC 700720)' P23905 unknown 72
BGC DB02379 Ecotin 'Escherichia coli (strain K12)' P23827 unknown 73
BGC DB02379 'Adenine DNA glycosylase' 'Escherichia coli (strain K12)' P17802 unknown 74
BGC DB02379 'Keratin-associated protein 5-2' Humans Q701N4 unknown 75
BGC DB02379 Sialoadhesin Humans Q9BZZ2 unknown 76
BGC DB02379 Neopullulanase 'Geobacillus stearothermophilus' P38940 unknown 77
BGC DB02379 'Endo-1,4-beta-xylanase A' 'Thermotoga maritima (strain ATCC 43589 / MSB8 / DSM 3109 / JCM 10099)' Q60037 unknown 78
BGC DB02379 Maltoporin 'Salmonella typhimurium (strain LT2 / SGSC1412 / ATCC 700720)' P26466 unknown 79
BGC DB02379 Hexokinase 'Blood fluke' Q26609 unknown 80
BGC DB02379 Endo-1,4-beta-xylanase 'Geobacillus stearothermophilus' P40943 unknown 81
BGC DB02379 Maltoporin 'Escherichia coli (strain K12)' P02943 unknown 82
BGC DB02379 Galectin-2 Humans P05162 unknown 83
BGC DB02379 'Malto-oligosyltrehalose trehalohydrolase' 'Deinococcus radiodurans (strain ATCC 13939 / DSM 20539 / JCM 16871 / LMG 4051 / NBRC 15346 / NCIMB 9279 / R1 / VKM B-1422)' Q9RX51 unknown 84
BGC DB02379 'Inorganic polyphosphate/ATP-glucomannokinase' 'Arthrobacter sp. (strain KM)' Q7WT42 unknown 85
BGC DB02379 'Diacetyl reductase [(S)-acetoin forming]' 'Klebsiella pneumoniae' Q48436 unknown 86
BGC DB02379 'Capsid protein VP1' MPyV P49302 unknown 87
BGC DB02379 Beta-xylanase 'Streptomyces olivaceoviridis' Q7SI98 unknown 88
BGC DB02379 'Keratin-associated protein 5-3' Humans Q6L8H2 unknown 89
BGC DB02379 'Endoglucanase C307' 'Clostridium sp. (strain F1)' P23340 unknown 90
BGC DB02379 'Endo-1,4-beta glucanase EngF' 'Clostridium cellulovorans' P94622 unknown 91
BGC DB02379 'Endoglucanase E-4' 'Thermobifida fusca' P26221 unknown 92
BGC DB02379 'Orf protein' 'Escherichia coli' Q47644 unknown 93
#
loop_
_software.name
_software.version
_software.description
rdkit 2023.09.6 'Core functionality.'
pdbeccdutils 0.8.6 'Wrapper to provide 2D templates and molecular fragments.'
#
loop_
_pdbe_chem_comp_atom_depiction.comp_id
_pdbe_chem_comp_atom_depiction.atom_id
_pdbe_chem_comp_atom_depiction.element
_pdbe_chem_comp_atom_depiction.model_Cartn_x
_pdbe_chem_comp_atom_depiction.model_Cartn_y
_pdbe_chem_comp_atom_depiction.pdbx_ordinal
BGC C2 C 7.702 -0.750 1
BGC C3 C 6.404 -1.500 2
BGC C4 C 5.104 -0.750 3
BGC C5 C 5.104 0.750 4
BGC C6 C 3.805 1.500 5
BGC C1 C 7.702 0.750 6
BGC O1 O 9.002 1.500 7
BGC O2 O 9.002 -1.500 8
BGC O3 O 6.404 -3.000 9
BGC O4 O 3.805 -1.500 10
BGC O5 O 6.404 1.500 11
BGC O6 O 3.805 3.000 12
#
loop_
_pdbe_chem_comp_bond_depiction.comp_id
_pdbe_chem_comp_bond_depiction.atom_id_1
_pdbe_chem_comp_bond_depiction.atom_id_2
_pdbe_chem_comp_bond_depiction.value_order
_pdbe_chem_comp_bond_depiction.bond_dir
_pdbe_chem_comp_bond_depiction.pdbx_ordinal
BGC C2 C3 SINGLE NONE 1
BGC C2 C1 SINGLE NONE 2
BGC C2 O2 SINGLE BEGINDASH 3
BGC C3 C4 SINGLE NONE 4
BGC C3 O3 SINGLE BEGINWEDGE 5
BGC C4 C5 SINGLE NONE 6
BGC C4 O4 SINGLE BEGINDASH 7
BGC C5 C6 SINGLE BEGINWEDGE 8
BGC C5 O5 SINGLE NONE 9
BGC C6 O6 SINGLE NONE 10
BGC C1 O1 SINGLE BEGINWEDGE 11
BGC C1 O5 SINGLE NONE 12
#
loop_
_pdbe_chem_comp_substructure.comp_id
_pdbe_chem_comp_substructure.substructure_name
_pdbe_chem_comp_substructure.id
_pdbe_chem_comp_substructure.substructure_type
_pdbe_chem_comp_substructure.substructure_smiles
_pdbe_chem_comp_substructure.substructure_inchis
_pdbe_chem_comp_substructure.substructure_inchikeys
BGC MurckoScaffold S1 scaffold C1CCOCC1 InChI=1S/C5H10O/c1-2-4-6-5-3-1/h1-5H2 DHXVGJBLRPWPCS-UHFFFAOYSA-N
BGC pyranose F1 fragment OC1CCCCO1 InChI=1S/C5H10O2/c6-5-3-1-2-4-7-5/h5-6H,1-4H2 CELWCAITJAEQNL-UHFFFAOYSA-N
#
loop_
_pdbe_chem_comp_substructure_mapping.comp_id
_pdbe_chem_comp_substructure_mapping.atom_id
_pdbe_chem_comp_substructure_mapping.substructure_id
_pdbe_chem_comp_substructure_mapping.substructure_ordinal
BGC C2 S1 1
BGC C3 S1 1
BGC C4 S1 1
BGC C5 S1 1
BGC C1 S1 1
BGC O5 S1 1
BGC C4 F1 1
BGC C5 F1 1
BGC O5 F1 1
BGC C1 F1 1
BGC C2 F1 1
BGC C3 F1 1
BGC O1 F1 1
#
_pdbe_chem_comp_rdkit_properties.comp_id BGC
_pdbe_chem_comp_rdkit_properties.exactmw 180.063
_pdbe_chem_comp_rdkit_properties.amw 180.156
_pdbe_chem_comp_rdkit_properties.lipinskiHBA 6
_pdbe_chem_comp_rdkit_properties.lipinskiHBD 5
_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 6
_pdbe_chem_comp_rdkit_properties.NumHBD 5
_pdbe_chem_comp_rdkit_properties.NumHBA 6
_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 12
_pdbe_chem_comp_rdkit_properties.NumAtoms 24
_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 6
_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0
_pdbe_chem_comp_rdkit_properties.FractionCSP3 1
_pdbe_chem_comp_rdkit_properties.NumRings 1
_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0
_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 1
_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 1
_pdbe_chem_comp_rdkit_properties.NumHeterocycles 1
_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0
_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 1
_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 1
_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 0
_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0
_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 5
_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0
_pdbe_chem_comp_rdkit_properties.labuteASA 85.936
_pdbe_chem_comp_rdkit_properties.tpsa 110.380
_pdbe_chem_comp_rdkit_properties.CrippenClogP -3.221
_pdbe_chem_comp_rdkit_properties.CrippenMR 35.986
_pdbe_chem_comp_rdkit_properties.chi0v 5.449
_pdbe_chem_comp_rdkit_properties.chi1v 2.679
_pdbe_chem_comp_rdkit_properties.chi2v 1.092
_pdbe_chem_comp_rdkit_properties.chi3v 1.092
_pdbe_chem_comp_rdkit_properties.chi4v 0.552
_pdbe_chem_comp_rdkit_properties.chi0n 17.449
_pdbe_chem_comp_rdkit_properties.chi1n 8.220
_pdbe_chem_comp_rdkit_properties.chi2n 1.092
_pdbe_chem_comp_rdkit_properties.chi3n 1.092
_pdbe_chem_comp_rdkit_properties.chi4n 0.552
_pdbe_chem_comp_rdkit_properties.hallKierAlpha -0.240
_pdbe_chem_comp_rdkit_properties.kappa1 2.412
_pdbe_chem_comp_rdkit_properties.kappa2 3.649
_pdbe_chem_comp_rdkit_properties.kappa3 1.582
_pdbe_chem_comp_rdkit_properties.Phi 0.733
#
loop_
_pdbe_chem_comp_external_mappings.comp_id
_pdbe_chem_comp_external_mappings.source
_pdbe_chem_comp_external_mappings.resource
_pdbe_chem_comp_external_mappings.resource_id
BGC UniChem ChEMBL CHEMBL1614854
BGC UniChem DrugBank DB02379
BGC UniChem 'KEGG LIGAND' C00221
BGC UniChem ChEBI 15903
BGC UniChem ZINC ZINC000003833800
BGC UniChem fdasrs J4R00M814D
BGC UniChem HMDB HMDB0000122
BGC UniChem NMRShiftDB 20027186
BGC UniChem BindingDb 50240803
BGC UniChem 'EPA CompTox Dashboard' DTXSID70883403
BGC UniChem DrugCentral 845
BGC UniChem MetaboLights MTBLC15903
BGC UniChem BRENDA 106573
BGC UniChem BRENDA 16259
BGC UniChem BRENDA 1773
BGC UniChem BRENDA 43858
BGC UniChem BRENDA 49223
BGC UniChem BRENDA 96
BGC UniChem Rhea 15903
BGC UniChem ChemicalBook CB4165545
BGC UniChem 'Probes And Drugs' PD017976
BGC UniChem CCDC GLUCSE
BGC UniChem Nikkaji J44.213E
BGC UniChem eMolecules 6842964
BGC UniChem SureChEMBL SCHEMBL25601
BGC UniChem 'PubChem TPHARMA' 15195159
BGC UniChem PubChem 64689
BGC UniChem Mcule MCULE-4260589665
BGC UniChem ACTor 108942-17-2
#
loop_
_pdbe_chem_comp_rdkit_conformer.comp_id
_pdbe_chem_comp_rdkit_conformer.atom_id
_pdbe_chem_comp_rdkit_conformer.Cartn_x_rdkit
_pdbe_chem_comp_rdkit_conformer.Cartn_y_rdkit
_pdbe_chem_comp_rdkit_conformer.Cartn_z_rdkit
_pdbe_chem_comp_rdkit_conformer.rdkit_method
_pdbe_chem_comp_rdkit_conformer.rdkit_ordinal
BGC C2 -1.774 0.438 0.072 ETKDGv3 1
BGC C3 -1.104 -0.851 0.588 ETKDGv3 2
BGC C4 0.227 -1.101 -0.152 ETKDGv3 3
BGC C5 1.087 0.189 -0.125 ETKDGv3 4
BGC C6 2.389 0.012 -0.924 ETKDGv3 5
BGC C1 -0.761 1.599 0.092 ETKDGv3 6
BGC O1 -1.372 2.742 -0.441 ETKDGv3 7
BGC O2 -2.916 0.749 0.833 ETKDGv3 8
BGC O3 -1.969 -1.952 0.457 ETKDGv3 9
BGC O4 0.920 -2.151 0.473 ETKDGv3 10
BGC O5 0.368 1.270 -0.698 ETKDGv3 11
BGC O6 3.243 -0.915 -0.310 ETKDGv3 12
BGC H2 -2.096 0.280 -0.981 ETKDGv3 13
BGC H3 -0.878 -0.724 1.670 ETKDGv3 14
BGC H4 0.017 -1.359 -1.217 ETKDGv3 15
BGC H5 1.371 0.430 0.927 ETKDGv3 16
BGC H61 2.906 0.995 -1.020 ETKDGv3 17
BGC H62 2.156 -0.339 -1.953 ETKDGv3 18
BGC H1 -0.458 1.817 1.146 ETKDGv3 19
BGC HO1 -0.727 3.487 -0.320 ETKDGv3 20
BGC HO2 -2.620 0.913 1.767 ETKDGv3 21
BGC HO3 -2.162 -2.071 -0.510 ETKDGv3 22
BGC HO4 0.513 -2.997 0.148 ETKDGv3 23
BGC HO6 3.640 -0.459 0.477 ETKDGv3 24
#