data_GLC
#
_chem_comp.id GLC
_chem_comp.name alpha-D-glucopyranose
_chem_comp.type 'D-saccharide, alpha linking'
_chem_comp.pdbx_type ATOMS
_chem_comp.formula 'C6 H12 O6'
_chem_comp.mon_nstd_parent_comp_id ?
_chem_comp.pdbx_synonyms 'alpha-D-glucose; D-glucose; glucose'
_chem_comp.pdbx_formal_charge 0
_chem_comp.pdbx_initial_date 1999-07-08
_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 AGC
_chem_comp.formula_weight 180.156
_chem_comp.one_letter_code ?
_chem_comp.three_letter_code GLC
_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 1ANF
_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 GLC alpha-D-glucose PDB ?
2 GLC D-glucose PDB ?
3 GLC 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
GLC C1 C1 C 0 1 N N S N N N 8.537 13.141 37.436 -0.567 1.572 -0.245 C1 GLC 1
GLC C2 C2 C 0 1 N N R N N N 8.657 12.625 38.866 -1.578 0.465 -0.554 C2 GLC 2
GLC C3 C3 C 0 1 N N S N N N 8.946 13.753 39.819 -1.179 -0.806 0.203 C3 GLC 3
GLC C4 C4 C 0 1 N N S N N N 10.145 14.523 39.360 0.249 -1.195 -0.192 C4 GLC 4
GLC C5 C5 C 0 1 N N R N N N 9.847 15.161 37.965 1.189 -0.024 0.102 C5 GLC 5
GLC C6 C6 C 0 1 N N N N N N 11.109 15.823 37.373 2.607 -0.383 -0.345 C6 GLC 6
GLC O1 O1 O 0 1 N Y N N N N 7.343 13.747 37.260 -0.600 1.871 1.151 O1 GLC 7
GLC O2 O2 O 0 1 N N N N N N 7.430 12.031 39.245 -2.881 0.879 -0.139 O2 GLC 8
GLC O3 O3 O 0 1 N N N N N N 9.253 13.149 41.094 -2.075 -1.866 -0.137 O3 GLC 9
GLC O4 O4 O 0 1 N N N N N N 10.317 15.675 40.245 0.658 -2.338 0.562 O4 GLC 10
GLC O5 O5 O 0 1 N N N N N N 9.352 14.183 37.085 0.744 1.133 -0.608 O5 GLC 11
GLC O6 O6 O 0 1 N N N N N N 10.583 16.542 36.238 3.506 0.661 0.035 O6 GLC 12
GLC H1 H1 H 0 1 N N N N N N 8.756 12.230 36.860 -0.822 2.466 -0.815 H1 GLC 13
GLC H2 H2 H 0 1 N N N N N N 9.480 11.896 38.906 -1.583 0.264 -1.626 H2 GLC 14
GLC H3 H3 H 0 1 N N N N N N 8.087 14.437 39.879 -1.223 -0.619 1.276 H3 GLC 15
GLC H4 H4 H 0 1 N N N N N N 11.012 13.847 39.341 0.281 -1.429 -1.257 H4 GLC 16
GLC H5 H5 H 0 1 N N N N N N 9.086 15.944 38.101 1.187 0.184 1.173 H5 GLC 17
GLC H61 H61 H 0 1 N N N N N N 11.595 16.496 38.095 2.913 -1.315 0.129 H61 GLC 18
GLC H62 H62 H 0 1 N N N N N N 11.894 15.101 37.105 2.627 -0.503 -1.428 H62 GLC 19
GLC HO1 HO1 H 0 1 N Y N N N N 6.932 13.889 38.105 0.017 2.566 1.420 HO1 GLC 20
GLC HO2 HO2 H 0 1 N Y N N N N 7.419 11.898 40.186 -3.197 1.682 -0.576 HO2 GLC 21
GLC HO3 HO3 H 0 1 N Y N N N N 9.320 12.207 40.991 -3.000 -1.684 0.080 HO3 GLC 22
GLC HO4 HO4 H 0 1 N Y N N N N 10.354 15.379 41.147 0.102 -3.118 0.427 HO4 GLC 23
GLC HO6 HO6 H 0 1 N Y N N N N 10.467 17.457 36.468 4.425 0.501 -0.218 HO6 GLC 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
GLC C1 C2 SING N N 1
GLC C1 O1 SING N N 2
GLC C1 O5 SING N N 3
GLC C1 H1 SING N N 4
GLC C2 C3 SING N N 5
GLC C2 O2 SING N N 6
GLC C2 H2 SING N N 7
GLC C3 C4 SING N N 8
GLC C3 O3 SING N N 9
GLC C3 H3 SING N N 10
GLC C4 C5 SING N N 11
GLC C4 O4 SING N N 12
GLC C4 H4 SING N N 13
GLC C5 C6 SING N N 14
GLC C5 O5 SING N N 15
GLC C5 H5 SING N N 16
GLC C6 O6 SING N N 17
GLC C6 H61 SING N N 18
GLC C6 H62 SING N N 19
GLC O1 HO1 SING N N 20
GLC O2 HO2 SING N N 21
GLC O3 HO3 SING N N 22
GLC O4 HO4 SING N N 23
GLC 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
GLC SMILES ACDLabs 10.04 'OC1C(O)C(OC(O)C1O)CO'
GLC SMILES_CANONICAL CACTVS 3.341 'OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O'
GLC SMILES CACTVS 3.341 'OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O'
GLC SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 'C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O'
GLC SMILES 'OpenEye OEToolkits' 1.5.0 'C(C1C(C(C(C(O1)O)O)O)O)O'
GLC 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'
GLC InChIKey InChI 1.03 WQZGKKKJIJFFOK-DVKNGEFBSA-N
#
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
GLC 'SYSTEMATIC NAME' ACDLabs 10.04 alpha-D-glucopyranose
GLC 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 '(2S,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol'
GLC 'CONDENSED IUPAC CARBOHYDRATE SYMBOL' GMML 1.0 DGlcpa
GLC 'COMMON NAME' GMML 1.0 a-D-glucopyranose
GLC 'IUPAC CARBOHYDRATE SYMBOL' PDB-CARE 1.0 a-D-Glcp
GLC '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
GLC 'CARBOHYDRATE ISOMER' D PDB ?
GLC 'CARBOHYDRATE RING' pyranose PDB ?
GLC 'CARBOHYDRATE ANOMER' alpha PDB ?
GLC '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
GLC 'Create component' 1999-07-08 EBI
GLC 'Modify descriptor' 2011-06-04 RCSB
GLC 'Other modification' 2019-08-12 RCSB
GLC 'Other modification' 2019-12-19 RCSB
GLC 'Other modification' 2020-07-03 RCSB
GLC 'Modify name' 2020-07-17 RCSB
GLC 'Modify synonyms' 2020-07-17 RCSB
GLC '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 GLC SER O-Glycosylation Carbohydrate 'Amino-acid side chain' 'Any position' C1 OG ? ?
2 GLC THR O-Glycosylation Carbohydrate 'Amino-acid side chain' 'Any position' C1 OG1 ? ?
3 GLC TYR O-Glycosylation Carbohydrate 'Amino-acid side chain' 'Any position' C1 OH ? ?
4 GLC ASP None Carbohydrate 'Amino-acid side chain' 'Any position' C1 OD1 ? ?
5 GLC ASP None Carbohydrate 'Amino-acid side chain' 'Any position' C1 OD2 ? ?
6 GLC GLU None Carbohydrate 'Amino-acid side chain' 'Any position' C1 OE1 ? ?
7 GLC GLU None Carbohydrate 'Amino-acid side chain' 'Any position' C1 OE2 ? ?
#
loop_
_pdbe_chem_comp_synonyms.comp_id
_pdbe_chem_comp_synonyms.name
_pdbe_chem_comp_synonyms.provenance
_pdbe_chem_comp_synonyms.type
GLC alpha-D-glucose wwPDB ?
GLC D-glucose wwPDB ?
GLC glucose wwPDB ?
#
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
GLC C1 C 7.702 0.750 1
GLC C2 C 7.702 -0.750 2
GLC C3 C 6.404 -1.500 3
GLC C4 C 5.104 -0.750 4
GLC C5 C 5.104 0.750 5
GLC C6 C 3.805 1.500 6
GLC O1 O 9.002 1.500 7
GLC O2 O 9.002 -1.500 8
GLC O3 O 6.404 -3.000 9
GLC O4 O 3.805 -1.500 10
GLC O5 O 6.404 1.500 11
GLC 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
GLC C1 C2 SINGLE NONE 1
GLC C1 O1 SINGLE BEGINDASH 2
GLC C1 O5 SINGLE NONE 3
GLC C2 C3 SINGLE NONE 4
GLC C2 O2 SINGLE BEGINDASH 5
GLC C3 C4 SINGLE NONE 6
GLC C3 O3 SINGLE BEGINWEDGE 7
GLC C4 C5 SINGLE NONE 8
GLC C4 O4 SINGLE BEGINDASH 9
GLC C5 C6 SINGLE BEGINWEDGE 10
GLC C5 O5 SINGLE NONE 11
GLC C6 O6 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
GLC MurckoScaffold S1 scaffold C1CCOCC1 InChI=1S/C5H10O/c1-2-4-6-5-3-1/h1-5H2 DHXVGJBLRPWPCS-UHFFFAOYSA-N
GLC 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
GLC C1 S1 1
GLC C2 S1 1
GLC C3 S1 1
GLC C4 S1 1
GLC C5 S1 1
GLC O5 S1 1
GLC C4 F1 1
GLC C5 F1 1
GLC O5 F1 1
GLC C1 F1 1
GLC C2 F1 1
GLC C3 F1 1
GLC O1 F1 1
#
_pdbe_chem_comp_rdkit_properties.comp_id GLC
_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
GLC UniChem ChEMBL CHEMBL423707
GLC UniChem 'KEGG LIGAND' C00267
GLC UniChem ChEBI 17925
GLC UniChem ZINC ZINC000003861213
GLC UniChem fdasrs 5J5I9EB41E
GLC UniChem HMDB HMDB0003345
GLC UniChem 'PubChem TPHARMA' 15066908
GLC UniChem 'PubChem TPHARMA' 15322065
GLC UniChem Mcule MCULE-3846926665
GLC UniChem NMRShiftDB 20027187
GLC UniChem Nikkaji J44.217H
GLC UniChem 'EPA CompTox Dashboard' DTXSID30197710
GLC UniChem MetaboLights MTBLC17925
GLC UniChem BRENDA 2105
GLC UniChem BRENDA 233653
GLC UniChem BRENDA 285
GLC UniChem Rhea 17925
GLC UniChem ChemicalBook CB2250047
GLC UniChem MedChemExpress HY-128417
GLC UniChem 'Probes And Drugs' PD069646
GLC UniChem CCDC GLUCSA
GLC UniChem BindingDb 50351158
GLC UniChem eMolecules 477684
GLC UniChem SureChEMBL SCHEMBL6222
GLC UniChem PubChem 79025
GLC UniChem ACTor 492-62-6
#
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
GLC C1 -1.135 1.394 -0.099 ETKDGv3 1
GLC C2 -1.811 0.028 -0.324 ETKDGv3 2
GLC C3 -0.972 -1.089 0.318 ETKDGv3 3
GLC C4 0.496 -0.989 -0.139 ETKDGv3 4
GLC C5 1.014 0.451 0.093 ETKDGv3 5
GLC C6 2.453 0.619 -0.423 ETKDGv3 6
GLC O1 -1.181 1.760 1.258 ETKDGv3 7
GLC O2 -3.101 0.024 0.230 ETKDGv3 8
GLC O3 -1.511 -2.353 0.016 ETKDGv3 9
GLC O4 1.275 -1.901 0.593 ETKDGv3 10
GLC O5 0.198 1.394 -0.589 ETKDGv3 11
GLC O6 3.359 -0.139 0.334 ETKDGv3 12
GLC H1 -1.709 2.146 -0.686 ETKDGv3 13
GLC H2 -1.873 -0.158 -1.423 ETKDGv3 14
GLC H3 -1.005 -0.963 1.423 ETKDGv3 15
GLC H4 0.562 -1.215 -1.230 ETKDGv3 16
GLC H5 1.028 0.673 1.186 ETKDGv3 17
GLC H61 2.742 1.694 -0.388 ETKDGv3 18
GLC H62 2.514 0.296 -1.485 ETKDGv3 19
GLC HO1 -0.832 2.688 1.309 ETKDGv3 20
GLC HO2 -3.674 0.565 -0.373 ETKDGv3 21
GLC HO3 -1.469 -2.472 -0.968 ETKDGv3 22
GLC HO4 1.154 -2.790 0.167 ETKDGv3 23
GLC HO6 3.479 0.338 1.196 ETKDGv3 24
#