data_NDG
#
_chem_comp.id NDG
_chem_comp.name 2-acetamido-2-deoxy-alpha-D-glucopyranose
_chem_comp.type 'D-saccharide, alpha linking'
_chem_comp.pdbx_type ATOMS
_chem_comp.formula 'C8 H15 N O6'
_chem_comp.mon_nstd_parent_comp_id ?
_chem_comp.pdbx_synonyms
;N-acetyl-alpha-D-glucosamine; 2-acetamido-2-deoxy-alpha-D-glucose; 2-acetamido-2-deoxy-D-glucose;
2-acetamido-2-deoxy-glucose; 2-(ACETYLAMINO)-2-DEOXY-A-D-GLUCOPYRANOSE
;
_chem_comp.pdbx_formal_charge 0
_chem_comp.pdbx_initial_date 2002-07-02
_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 221.208
_chem_comp.one_letter_code ?
_chem_comp.three_letter_code NDG
_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 1H15
_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 NDG N-acetyl-alpha-D-glucosamine PDB ?
2 NDG 2-acetamido-2-deoxy-alpha-D-glucose PDB ?
3 NDG 2-acetamido-2-deoxy-D-glucose PDB ?
4 NDG 2-acetamido-2-deoxy-glucose PDB ?
5 NDG '2-(ACETYLAMINO)-2-DEOXY-A-D-GLUCOPYRANOSE' 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
NDG C1 C1 C 0 1 N N S N N N 72.354 19.046 10.329 -0.207 1.202 0.140 C1 NDG 1
NDG C2 C2 C 0 1 N N R N N N 72.696 20.147 11.366 -0.859 -0.132 -0.234 C2 NDG 2
NDG C3 C3 C 0 1 N N R N N N 72.987 19.557 12.755 0.010 -1.280 0.290 C3 NDG 3
NDG C4 C4 C 0 1 N N S N N N 72.260 18.220 12.969 1.422 -1.141 -0.287 C4 NDG 4
NDG C5 C5 C 0 1 N N R N N N 70.961 18.152 12.153 1.986 0.231 0.088 C5 NDG 5
NDG C6 C6 C 0 1 N N N N N N 69.953 19.240 12.490 3.372 0.401 -0.535 C6 NDG 6
NDG C7 C7 C 0 1 N N N N N N 74.312 21.932 11.648 -3.250 0.333 -0.261 C7 NDG 7
NDG C8 C8 C 0 1 N N N N N N 75.538 21.656 12.509 -4.621 0.252 0.360 C8 NDG 8
NDG O5 O O 0 1 N N N N N N 71.223 18.223 10.721 1.115 1.253 -0.402 O5 NDG 9
NDG O3 O3 O 0 1 N N N N N N 72.578 20.483 13.754 -0.553 -2.529 -0.117 O3 NDG 10
NDG O4 O4 O 0 1 N N N N N N 73.111 17.141 12.603 2.260 -2.165 0.252 O4 NDG 11
NDG O6 O6 O 0 1 N N N N N N 68.632 18.836 12.161 3.947 1.632 -0.090 O6 NDG 12
NDG O7 O7 O 0 1 N N N N N N 73.803 23.055 11.651 -3.100 0.890 -1.328 O7 NDG 13
NDG N2 N2 N 0 1 N N N N N N 73.839 20.926 10.913 -2.191 -0.212 0.370 N2 NDG 14
NDG O1 O1L O 0 1 N Y N N N N 73.449 18.223 10.087 -0.144 1.320 1.562 O1 NDG 15
NDG H1 H1 H 0 1 N N N N N N 72.079 19.585 9.410 -0.799 2.022 -0.268 H1 NDG 16
NDG H2 H2 H 0 1 N N N N N N 71.815 20.800 11.455 -0.944 -0.205 -1.318 H2 NDG 17
NDG H3 H3 H 0 1 N N N N N N 74.069 19.369 12.826 0.054 -1.236 1.378 H3 NDG 18
NDG H4 H4 H 0 1 N N N N N N 72.001 18.143 14.035 1.383 -1.235 -1.372 H4 NDG 19
NDG H5 H5 H 0 1 N N N N N N 70.525 17.181 12.429 2.062 0.309 1.173 H5 NDG 20
NDG H61 H6C1 H 0 1 N N N N N N 70.003 19.450 13.569 4.011 -0.428 -0.231 H61 NDG 21
NDG H62 H6C2 H 0 1 N N N N N N 70.200 20.138 11.904 3.284 0.413 -1.621 H62 NDG 22
NDG H81 H8C1 H 0 1 N N N N N N 76.429 21.589 11.868 -5.119 -0.657 0.022 H81 NDG 23
NDG H82 H8C2 H 0 1 N N N N N N 75.668 22.473 13.234 -4.528 0.233 1.446 H82 NDG 24
NDG H83 H8C3 H 0 1 N N N N N N 75.402 20.706 13.047 -5.208 1.120 0.061 H83 NDG 25
NDG HO3 HB H 0 1 N Y N N N N 72.487 20.033 14.586 -0.052 -3.301 0.181 HO3 NDG 26
NDG HO4 HC H 0 1 N Y N N N N 73.301 17.188 11.673 3.172 -2.138 -0.071 HO4 NDG 27
NDG HO6 H6 H 0 1 N Y N N N N 68.121 18.746 12.956 4.829 1.806 -0.447 HO6 NDG 28
NDG HN2 HA H 0 1 N N N N N N 74.274 20.704 10.041 -2.312 -0.657 1.223 HN2 NDG 29
NDG HO1 H1L H 0 1 N Y N N N N 73.505 18.035 9.157 0.258 2.143 1.871 HO1 NDG 30
#
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
NDG C1 C2 SING N N 1
NDG C1 O5 SING N N 2
NDG C1 O1 SING N N 3
NDG C1 H1 SING N N 4
NDG C2 C3 SING N N 5
NDG C2 N2 SING N N 6
NDG C2 H2 SING N N 7
NDG C3 C4 SING N N 8
NDG C3 O3 SING N N 9
NDG C3 H3 SING N N 10
NDG C4 C5 SING N N 11
NDG C4 O4 SING N N 12
NDG C4 H4 SING N N 13
NDG C5 C6 SING N N 14
NDG C5 O5 SING N N 15
NDG C5 H5 SING N N 16
NDG C6 O6 SING N N 17
NDG C6 H61 SING N N 18
NDG C6 H62 SING N N 19
NDG C7 C8 SING N N 20
NDG C7 O7 DOUB N N 21
NDG C7 N2 SING N N 22
NDG C8 H81 SING N N 23
NDG C8 H82 SING N N 24
NDG C8 H83 SING N N 25
NDG O3 HO3 SING N N 26
NDG O4 HO4 SING N N 27
NDG O6 HO6 SING N N 28
NDG N2 HN2 SING N N 29
NDG O1 HO1 SING N N 30
#
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
NDG SMILES ACDLabs 10.04 'O=C(NC1C(O)C(O)C(OC1O)CO)C'
NDG SMILES_CANONICAL CACTVS 3.341 'CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O'
NDG SMILES CACTVS 3.341 'CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O'
NDG SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 'CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)CO)O)O'
NDG SMILES 'OpenEye OEToolkits' 1.5.0 'CC(=O)NC1C(C(C(OC1O)CO)O)O'
NDG InChI InChI 1.03 'InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8+/m1/s1'
NDG InChIKey InChI 1.03 OVRNDRQMDRJTHS-PVFLNQBWSA-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
NDG 'SYSTEMATIC NAME' ACDLabs 10.04 '2-(acetylamino)-2-deoxy-alpha-D-glucopyranose'
NDG 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 'N-[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanamide'
NDG 'CONDENSED IUPAC CARBOHYDRATE SYMBOL' GMML 1.0 DGlcpNAca
NDG 'COMMON NAME' GMML 1.0 N-acetyl-a-D-glucopyranosamine
NDG 'IUPAC CARBOHYDRATE SYMBOL' PDB-CARE 1.0 a-D-GlcpNAc
NDG 'SNFG CARBOHYDRATE SYMBOL' GMML 1.0 GlcNAc
#
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
NDG 'CARBOHYDRATE ISOMER' D PDB ?
NDG 'CARBOHYDRATE RING' pyranose PDB ?
NDG 'CARBOHYDRATE ANOMER' alpha PDB ?
NDG '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
NDG 'Create component' 2002-07-02 EBI
NDG 'Modify descriptor' 2011-06-04 RCSB
NDG 'Other modification' 2019-08-12 RCSB
NDG 'Other modification' 2019-12-19 RCSB
NDG 'Other modification' 2020-07-03 RCSB
NDG 'Modify name' 2020-07-17 RCSB
NDG 'Modify synonyms' 2020-07-17 RCSB
NDG 'Modify atom id' 2020-07-17 RCSB
NDG 'Modify component atom id' 2020-07-17 RCSB
NDG '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 NDG THR O-Glycosylation Carbohydrate 'Amino-acid side chain' 'Any position' C1 OG1 ? ?
2 NDG TYR O-Glycosylation Carbohydrate 'Amino-acid side chain' 'Any position' C1 OH ? ?
3 NDG ASN None Carbohydrate 'Amino-acid side chain' 'Any position' C1 ND2 ? ?
#
_pdbe_chem_comp_drugbank_details.comp_id NDG
_pdbe_chem_comp_drugbank_details.drugbank_id DB03740
_pdbe_chem_comp_drugbank_details.type 'small molecule'
_pdbe_chem_comp_drugbank_details.name N-acetyl-alpha-D-glucosamine
_pdbe_chem_comp_drugbank_details.description 'The N-acetyl derivative of glucosamine.'
_pdbe_chem_comp_drugbank_details.cas_number 10036-64-3
_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
NDG N-acetyl-alpha-D-glucosamine wwPDB ?
NDG 2-acetamido-2-deoxy-alpha-D-glucose wwPDB ?
NDG 2-acetamido-2-deoxy-D-glucose wwPDB ?
NDG 2-acetamido-2-deoxy-glucose wwPDB ?
NDG 2-(ACETYLAMINO)-2-DEOXY-A-D-GLUCOPYRANOSE wwPDB ?
NDG 2-(acetylamino)-2-deoxy-A-D-glucopyranose DrugBank ?
NDG '2-(acetylamino)-2-deoxy-α-D-glucopyranose' DrugBank ?
NDG 'N-acetyl-α-D-glucosamine' DrugBank ?
NDG 'α-D-GlcNAc' DrugBank ?
NDG 'α-GlcNAc' DrugBank ?
#
_pdbe_chem_comp_drugbank_classification.comp_id NDG
_pdbe_chem_comp_drugbank_classification.drugbank_id DB03740
_pdbe_chem_comp_drugbank_classification.parent N-acyl-alpha-hexosamines
_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 n-acyl-alpha-hexosamines. These are carbohydrate derivatives containing a hexose moiety in which the oxygen atom is replaced by an n-acyl group.'
#
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
NDG DB03740 'Angiotensin-converting enzyme' Humans P12821 yes 1
NDG DB03740 Acetylcholinesterase Humans P22303 yes 2
NDG DB03740 'Lysosomal acid glucosylceramidase' Humans P04062 yes 3
NDG DB03740 'Peptidoglycan-N-acetylmuramic acid deacetylase PdaA' 'Bacillus subtilis (strain 168)' O34928 unknown 4
NDG DB03740 'Sialic acid-binding Ig-like lectin 7' Humans Q9Y286 unknown 5
NDG DB03740 Hemagglutinin-neuraminidase NDV P32884 unknown 6
NDG DB03740 'Fucose-binding lectin PA-IIL' 'Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG 12228)' Q9HYN5 unknown 7
NDG DB03740 'Envelope glycoprotein gp160' SIV-mac P05884 unknown 8
NDG DB03740 'Immunoglobulin heavy constant gamma 1' Humans P01857 unknown 9
#
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
NDG C1 C 7.702 0.750 1
NDG C2 C 7.702 -0.750 2
NDG C3 C 6.404 -1.500 3
NDG C4 C 5.104 -0.750 4
NDG C5 C 5.104 0.750 5
NDG C6 C 3.805 1.500 6
NDG C7 C 10.301 -0.750 7
NDG C8 C 10.301 0.750 8
NDG O5 O 6.404 1.500 9
NDG O3 O 6.404 -3.000 10
NDG O4 O 3.805 -1.500 11
NDG O6 O 3.805 3.000 12
NDG O7 O 11.600 -1.500 13
NDG N2 N 9.002 -1.500 14
NDG O1 O 9.002 1.500 15
#
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
NDG C1 C2 SINGLE NONE 1
NDG C1 O5 SINGLE NONE 2
NDG C1 O1 SINGLE BEGINDASH 3
NDG C2 C3 SINGLE NONE 4
NDG C2 N2 SINGLE BEGINDASH 5
NDG C3 C4 SINGLE NONE 6
NDG C3 O3 SINGLE BEGINWEDGE 7
NDG C4 C5 SINGLE NONE 8
NDG C4 O4 SINGLE BEGINDASH 9
NDG C5 C6 SINGLE BEGINWEDGE 10
NDG C5 O5 SINGLE NONE 11
NDG C6 O6 SINGLE NONE 12
NDG C7 C8 SINGLE NONE 13
NDG C7 O7 DOUBLE NONE 14
NDG C7 N2 SINGLE NONE 15
#
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
NDG MurckoScaffold S1 scaffold C1CCOCC1 InChI=1S/C5H10O/c1-2-4-6-5-3-1/h1-5H2 DHXVGJBLRPWPCS-UHFFFAOYSA-N
NDG amide F1 fragment CC(N)=O InChI=1S/C2H5NO/c1-2(3)4/h1H3,(H2,3,4) DLFVBJFMPXGRIB-UHFFFAOYSA-N
NDG pyranose F2 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
NDG C1 S1 1
NDG C2 S1 1
NDG C3 S1 1
NDG C4 S1 1
NDG C5 S1 1
NDG O5 S1 1
NDG N2 F1 1
NDG C7 F1 1
NDG O7 F1 1
NDG C8 F1 1
NDG C4 F2 1
NDG C5 F2 1
NDG O5 F2 1
NDG C1 F2 1
NDG C2 F2 1
NDG C3 F2 1
NDG O1 F2 1
#
_pdbe_chem_comp_rdkit_properties.comp_id NDG
_pdbe_chem_comp_rdkit_properties.exactmw 221.090
_pdbe_chem_comp_rdkit_properties.amw 221.209
_pdbe_chem_comp_rdkit_properties.lipinskiHBA 7
_pdbe_chem_comp_rdkit_properties.lipinskiHBD 5
_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 7
_pdbe_chem_comp_rdkit_properties.NumHBD 5
_pdbe_chem_comp_rdkit_properties.NumHBA 6
_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 15
_pdbe_chem_comp_rdkit_properties.NumAtoms 30
_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 7
_pdbe_chem_comp_rdkit_properties.NumAmideBonds 1
_pdbe_chem_comp_rdkit_properties.FractionCSP3 0.875
_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 107.769
_pdbe_chem_comp_rdkit_properties.tpsa 119.250
_pdbe_chem_comp_rdkit_properties.CrippenClogP -3.078
_pdbe_chem_comp_rdkit_properties.CrippenMR 47.584
_pdbe_chem_comp_rdkit_properties.chi0v 6.897
_pdbe_chem_comp_rdkit_properties.chi1v 3.376
_pdbe_chem_comp_rdkit_properties.chi2v 1.322
_pdbe_chem_comp_rdkit_properties.chi3v 1.322
_pdbe_chem_comp_rdkit_properties.chi4v 0.756
_pdbe_chem_comp_rdkit_properties.chi0n 21.897
_pdbe_chem_comp_rdkit_properties.chi1n 10.456
_pdbe_chem_comp_rdkit_properties.chi2n 1.322
_pdbe_chem_comp_rdkit_properties.chi3n 1.322
_pdbe_chem_comp_rdkit_properties.chi4n 0.756
_pdbe_chem_comp_rdkit_properties.hallKierAlpha -0.730
_pdbe_chem_comp_rdkit_properties.kappa1 2.933
_pdbe_chem_comp_rdkit_properties.kappa2 4.862
_pdbe_chem_comp_rdkit_properties.kappa3 2.639
_pdbe_chem_comp_rdkit_properties.Phi 0.951
#
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
NDG UniChem ChEMBL CHEMBL1234669
NDG UniChem DrugBank DB03740
NDG UniChem ChEBI 44278
NDG UniChem ZINC ZINC000003860151
NDG UniChem fdasrs T13TI5GH3D
NDG UniChem SureChEMBL SCHEMBL19899
NDG UniChem ACTor 10036-64-3
NDG UniChem MetaboLights MTBLC44278
NDG UniChem BRENDA 105418
NDG UniChem BRENDA 1537
NDG UniChem BRENDA 72389
NDG UniChem BRENDA 76120
NDG UniChem Rhea 44278
NDG UniChem ChemicalBook CB8741770
NDG UniChem rxnorm N-ACETYL-.ALPHA.-D-GLUCOSAMINE
NDG UniChem 'Probes And Drugs' PD041101
NDG UniChem CCDC ACGLUA
NDG UniChem Nikkaji J149.690E
NDG UniChem eMolecules 711280
NDG UniChem 'PubChem TPHARMA' 16338045
NDG UniChem PubChem 82313
NDG UniChem Mcule MCULE-1508663644
NDG UniChem ACTor 7512-17-6
#
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
NDG C1 0.141 0.431 -1.095 ETKDGv3 1
NDG C2 0.676 0.320 0.360 ETKDGv3 2
NDG C3 -0.142 -0.703 1.178 ETKDGv3 3
NDG C4 -1.648 -0.448 1.008 ETKDGv3 4
NDG C5 -1.989 -0.388 -0.500 ETKDGv3 5
NDG C6 -3.489 -0.139 -0.731 ETKDGv3 6
NDG C7 3.126 0.906 0.010 ETKDGv3 7
NDG C8 4.557 0.478 0.002 ETKDGv3 8
NDG O5 -1.261 0.648 -1.142 ETKDGv3 9
NDG O3 0.222 -0.662 2.536 ETKDGv3 10
NDG O4 -2.356 -1.492 1.628 ETKDGv3 11
NDG O6 -3.907 1.056 -0.126 ETKDGv3 12
NDG O7 2.833 2.104 -0.255 ETKDGv3 13
NDG N2 2.100 -0.033 0.360 ETKDGv3 14
NDG O1 0.522 -0.639 -1.929 ETKDGv3 15
NDG H1 0.606 1.340 -1.530 ETKDGv3 16
NDG H2 0.552 1.315 0.844 ETKDGv3 17
NDG H3 0.079 -1.728 0.808 ETKDGv3 18
NDG H4 -1.896 0.533 1.480 ETKDGv3 19
NDG H5 -1.763 -1.371 -0.971 ETKDGv3 20
NDG H61 -4.081 -0.979 -0.311 ETKDGv3 21
NDG H62 -3.700 -0.112 -1.825 ETKDGv3 22
NDG H81 5.190 1.242 -0.498 ETKDGv3 23
NDG H82 4.908 0.342 1.046 ETKDGv3 24
NDG H83 4.657 -0.482 -0.546 ETKDGv3 25
NDG HO3 0.014 0.246 2.880 ETKDGv3 26
NDG HO4 -3.187 -1.099 2.003 ETKDGv3 27
NDG HO6 -3.621 1.795 -0.724 ETKDGv3 28
NDG HN2 2.392 -0.995 0.649 ETKDGv3 29
NDG HO1 0.466 -1.484 -1.416 ETKDGv3 30
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