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- ChemComp-099: (2R)-N~4~-hydroxy-2-(3-hydroxybenzyl)-N~1~-[(1S,2R)-2-hydroxy-2,3... -

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Basic information

EntryDatabase: PDB chemical components / ID: 099
NameName: (2R)-N~4~-hydroxy-2-(3-hydroxybenzyl)-N~1~-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]butanediamide

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Chemical information

Composition
Formula: C20H22N2O5 / Number of atoms: 49 / Formula weight: 370.399 / Formal charge: 0
Others

3hyg

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 99 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3HYG
History
Create componentJun 24, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / DrugBank / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 10.04O=C(NO)CC(C(=O)NC2c1ccccc1CC2O)Cc3cccc(O)c3
CACTVS 3.341ONC(=O)C[CH](Cc1cccc(O)c1)C(=O)N[CH]2[CH](O)Cc3ccccc23
OpenEye OEToolkits 1.5.0c1ccc2c(c1)CC(C2NC(=O)C(Cc3cccc(c3)O)CC(=O)NO)O

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SMILES CANONICAL

CACTVS 3.341ONC(=O)C[C@@H](Cc1cccc(O)c1)C(=O)N[C@@H]2[C@H](O)Cc3ccccc23
OpenEye OEToolkits 1.5.0c1ccc2c(c1)C[C@H]([C@H]2NC(=O)[C@H](Cc3cccc(c3)O)CC(=O)NO)O

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InChI

InChI 1.03InChI=1S/C20H22N2O5/c23-15-6-3-4-12(9-15)8-14(11-18(25)22-27)20(26)21-19-16-7-2-1-5-13(16)10-17(19)24/h1-7,9,14,17,19,23-24,27H,8,10-11H2,(H,21,26)(H,22,25)/t14-,17-,19+/m1/s1

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InChIKey

InChI 1.03VXDKQRWTOJFQKH-BJZITVGISA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2R)-N~4~-hydroxy-2-(3-hydroxybenzyl)-N~1~-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]butanediamide
OpenEye OEToolkits 1.5.0(2R)-N'-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-[(3-hydroxyphenyl)methyl]butanediamide

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PDB entries

Showing all 1 items

PDB-3hyg:
Crystal Structure of the Catalytic Domain of ADAMTS-5 in Complex with an Amino-2-indanol compound

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