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- ChemComp-XNI: (11S)-10-acetyl-11-[4-(benzyloxy)-3-chlorophenyl]-3,3-dimethyl-2,... -

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Basic information

EntryDatabase: PDB chemical components / ID: XNI
NameName: (11S)-10-acetyl-11-[4-(benzyloxy)-3-chlorophenyl]-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: C30H29ClN2O3 / Number of atoms: 65 / Formula weight: 501.016 / Formal charge: 0
Others

3cso

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: XNI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3CSO
History
Create componentApr 13, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / 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 10.04Clc2c(OCc1ccccc1)ccc(c2)C4C5=C(Nc3ccccc3N4C(=O)C)CC(CC5=O)(C)C
CACTVS 3.341CC(=O)N1[CH](c2ccc(OCc3ccccc3)c(Cl)c2)C4=C(CC(C)(C)CC4=O)Nc5ccccc15
OpenEye OEToolkits 1.5.0CC(=O)N1c2ccccc2NC3=C(C1c4ccc(c(c4)Cl)OCc5ccccc5)C(=O)CC(C3)(C)C

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SMILES CANONICAL

CACTVS 3.341CC(=O)N1[C@@H](c2ccc(OCc3ccccc3)c(Cl)c2)C4=C(CC(C)(C)CC4=O)Nc5ccccc15
OpenEye OEToolkits 1.5.0CC(=O)N1c2ccccc2NC3=C([C@@H]1c4ccc(c(c4)Cl)OCc5ccccc5)C(=O)CC(C3)(C)C

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InChI

InChI 1.03InChI=1S/C30H29ClN2O3/c1-19(34)33-25-12-8-7-11-23(25)32-24-16-30(2,3)17-26(35)28(24)29(33)21-13-14-27(22(31)15-21)36-18-20-9-5-4-6-10-20/h4-15,29,32H,16-18H2,1-3H3/t29-/m0/s1

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InChIKey

InChI 1.03KYABFOTZZRQAMR-LJAQVGFWSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-3cso:
HCV Polymerase in complex with a 1,5 Benzodiazepine inhibitor

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