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- ChemComp-XNZ: (11R)-10-acetyl-11-[4-(benzyloxy)-2-chlorophenyl]-6-hydroxy-3,3-d... -

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Basic information

EntryDatabase: PDB chemical components / ID: XNZ
NameName: (11R)-10-acetyl-11-[4-(benzyloxy)-2-chlorophenyl]-6-hydroxy-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

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Chemical information

Composition
Formula: C30H29ClN2O4 / Number of atoms: 66 / Formula weight: 517.015 / Formal charge: 0
Others

3gnv

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: XNZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3GNV
History
Create componentMar 23, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / ChEMBL / PubChem / 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 10.04Clc2cc(OCc1ccccc1)ccc2C4C5=C(Nc3c(cccc3O)N4C(=O)C)CC(CC5=O)(C)C
CACTVS 3.341CC(=O)N1[CH](c2ccc(OCc3ccccc3)cc2Cl)C4=C(CC(C)(C)CC4=O)Nc5c(O)cccc15
OpenEye OEToolkits 1.5.0CC(=O)N1c2cccc(c2NC3=C(C1c4ccc(cc4Cl)OCc5ccccc5)C(=O)CC(C3)(C)C)O

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SMILES CANONICAL

CACTVS 3.341CC(=O)N1[C@@H](c2ccc(OCc3ccccc3)cc2Cl)C4=C(CC(C)(C)CC4=O)Nc5c(O)cccc15
OpenEye OEToolkits 1.5.0CC(=O)N1c2cccc(c2NC3=C([C@@H]1c4ccc(cc4Cl)OCc5ccccc5)C(=O)CC(C3)(C)C)O

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InChI

InChI 1.03InChI=1S/C30H29ClN2O4/c1-18(34)33-24-10-7-11-25(35)28(24)32-23-15-30(2,3)16-26(36)27(23)29(33)21-13-12-20(14-22(21)31)37-17-19-8-5-4-6-9-19/h4-14,29,32,35H,15-17H2,1-3H3/t29-/m0/s1

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InChIKey

InChI 1.03VZBRCRRODKYBEF-LJAQVGFWSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(11R)-10-acetyl-11-[4-(benzyloxy)-2-chlorophenyl]-6-hydroxy-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
OpenEye OEToolkits 1.5.0(6R)-6-(2-chloro-4-phenylmethoxy-phenyl)-5-ethanoyl-1-hydroxy-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

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PDB entries

Showing all 1 items

PDB-3gnv:
HCV NS5B polymerase in complex with 1,5 benzodiazepine inhibitor 1b

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