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- ChemComp-3Z9: methyl {3-[(2R)-1-{(2R)-2-(3,4-dimethoxyphenyl)-2-[(1-oxo-1,2,3,4... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3Z9
NameName: methyl {3-[(2R)-1-{(2R)-2-(3,4-dimethoxyphenyl)-2-[(1-oxo-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]acetyl}pyrrolidin-2-yl]-4-(propan-2-ylsulfonyl)phenyl}carbamate

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Chemical information

Composition
Formula: C34H40N4O8S / Number of atoms: 87 / Formula weight: 664.768 / Formal charge: 0
Others

4x8v

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3Z9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4X8V
History
Create componentDec 11, 2014
Initial releaseMar 25, 2015
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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 12.01O=C(N2C(c1c(ccc(NC(=O)OC)c1)S(=O)(=O)C(C)C)CCC2)C(c3ccc(OC)c(OC)c3)Nc5cc4C(=O)NCCc4cc5
CACTVS 3.385COC(=O)Nc1ccc(c(c1)[CH]2CCCN2C(=O)[CH](Nc3ccc4CCNC(=O)c4c3)c5ccc(OC)c(OC)c5)[S](=O)(=O)C(C)C
OpenEye OEToolkits 1.9.2CC(C)S(=O)(=O)c1ccc(cc1C2CCCN2C(=O)C(c3ccc(c(c3)OC)OC)Nc4ccc5c(c4)C(=O)NCC5)NC(=O)OC

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SMILES CANONICAL

CACTVS 3.385COC(=O)Nc1ccc(c(c1)[C@H]2CCCN2C(=O)[C@H](Nc3ccc4CCNC(=O)c4c3)c5ccc(OC)c(OC)c5)[S](=O)(=O)C(C)C
OpenEye OEToolkits 1.9.2CC(C)S(=O)(=O)c1ccc(cc1[C@H]2CCCN2C(=O)[C@@H](c3ccc(c(c3)OC)OC)Nc4ccc5c(c4)C(=O)NCC5)NC(=O)OC

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InChI

InChI 1.03InChI=1S/C34H40N4O8S/c1-20(2)47(42,43)30-13-11-24(37-34(41)46-5)19-26(30)27-7-6-16-38(27)33(40)31(22-9-12-28(44-3)29(17-22)45-4)36-23-10-8-21-14-15-35-32(39)25(21)18-23/h8-13,17-20,27,31,36H,6-7,14-16H2,1-5H3,(H,35,39)(H,37,41)/t27-,31-/m1/s1

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InChIKey

InChI 1.03XGQHTIIEXCNFSG-DLFZDVPBSA-N

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SYSTEMATIC NAME

ACDLabs 12.01methyl {3-[(2R)-1-{(2R)-2-(3,4-dimethoxyphenyl)-2-[(1-oxo-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]acetyl}pyrrolidin-2-yl]-4-(propan-2-ylsulfonyl)phenyl}carbamate
OpenEye OEToolkits 1.9.2methyl N-[3-[(2R)-1-[(2R)-2-(3,4-dimethoxyphenyl)-2-[(1-oxidanylidene-3,4-dihydro-2H-isoquinolin-7-yl)amino]ethanoyl]pyrrolidin-2-yl]-4-propan-2-ylsulfonyl-phenyl]carbamate

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PDB entries

Showing all 1 items

PDB-4x8v:
FACTOR VIIA IN COMPLEX WITH THE INHIBITOR (methyl {3-[(2R)-1-{(2R)-2-(3,4-dimethoxyphenyl)-2-[(1-oxo-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]acetyl}pyrrolidin-2-yl]-4-(propan-2-ylsulfonyl)phenyl}carbamate)

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