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- ChemComp-1GE: 2'-[(6R,6aR,11bR)-2-carbamimidoyl-6,6a,7,11b-tetrahydro-5H-indeno... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1GE
NameName: 2'-[(6R,6aR,11bR)-2-carbamimidoyl-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl]-5'-hydroxy-4'-methoxybiphenyl-4-carboxylic acid

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Chemical information

Composition
Formula: C31H27N3O4 / Number of atoms: 65 / Formula weight: 505.564 / Formal charge: 0
Others

4ish

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1GE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4ISH
History
Create componentJan 25, 2013
Modify formulaFeb 20, 2013
Modify nameFeb 20, 2013
Initial releaseMar 20, 2013
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 12.01O=C(O)c1ccc(cc1)c2cc(O)c(OC)cc2C6Nc3ccc(C(=[N@H])N)cc3C5c4ccccc4CC56
CACTVS 3.370COc1cc([CH]2Nc3ccc(cc3[CH]4[CH]2Cc5ccccc45)C(N)=N)c(cc1O)c6ccc(cc6)C(O)=O
OpenEye OEToolkits 1.7.6COc1cc(c(cc1O)c2ccc(cc2)C(=O)O)C3C4Cc5ccccc5C4c6cc(ccc6N3)C(=N)N

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SMILES CANONICAL

CACTVS 3.370COc1cc([C@@H]2Nc3ccc(cc3[C@@H]4[C@H]2Cc5ccccc45)C(N)=N)c(cc1O)c6ccc(cc6)C(O)=O
OpenEye OEToolkits 1.7.6[H]/N=C(\c1ccc2c(c1)[C@H]3c4ccccc4C[C@H]3[C@@H](N2)c5cc(c(cc5c6ccc(cc6)C(=O)O)O)OC)/N

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InChI

InChI 1.03InChI=1S/C31H27N3O4/c1-38-27-15-22(21(14-26(27)35)16-6-8-17(9-7-16)31(36)37)29-24-12-18-4-2-3-5-20(18)28(24)23-13-19(30(32)33)10-11-25(23)34-29/h2-11,13-15,24,28-29,34-35H,12H2,1H3,(H3,32,33)(H,36,37)/t24-,28-,29+/m1/s1

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InChIKey

InChI 1.03UZOHOGNUODEPEP-USOMCTOXSA-N

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SYSTEMATIC NAME

ACDLabs 12.012'-[(6R,6aR,11bR)-2-carbamimidoyl-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl]-5'-hydroxy-4'-methoxybiphenyl-4-carboxylic acid
OpenEye OEToolkits 1.7.64-[2-[(6R,6aR,11bR)-2-carbamimidoyl-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl]-4-methoxy-5-oxidanyl-phenyl]benzoic acid

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PDB entries

Showing all 1 items

PDB-4ish:
Structure of FACTOR VIIA in complex with the inhibitor BMS-593214 also known as 2'-[(6R,6AR,11BR)-2-CARBAMIMIDOYL-6,6A,7,11B-TETRAHYDRO-5H-INDENO[2,1-C]QUINOLIN-6-YL]-5'-HYDROXY-4'-METHOXYBIPHENYL-4-CARBOXYLIC ACID

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