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- ChemComp-1T7: 3'-amino-5'-[(2S,4R)-6-carbamimidoyl-4-phenyl-1,2,3,4-tetrahydroq... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1T7
NameName: 3'-amino-5'-[(2S,4R)-6-carbamimidoyl-4-phenyl-1,2,3,4-tetrahydroquinolin-2-yl]biphenyl-2-carboxylic acid

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Chemical information

Composition
Formula: C29H26N4O2 / Number of atoms: 61 / Formula weight: 462.542 / Formal charge: 0
Others

4na9

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1T7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4NA9
History
Create componentNov 4, 2013
Initial releaseFeb 12, 2014
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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(O)c1ccccc1c2cc(cc(N)c2)C5Nc3ccc(C(=[N@H])N)cc3C(c4ccccc4)C5
CACTVS 3.385NC(=N)c1ccc2N[CH](C[CH](c3ccccc3)c2c1)c4cc(N)cc(c4)c5ccccc5C(O)=O
OpenEye OEToolkits 1.7.6c1ccc(cc1)C2CC(Nc3c2cc(cc3)C(=N)N)c4cc(cc(c4)N)c5ccccc5C(=O)O

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SMILES CANONICAL

CACTVS 3.385NC(=N)c1ccc2N[C@@H](C[C@H](c3ccccc3)c2c1)c4cc(N)cc(c4)c5ccccc5C(O)=O
OpenEye OEToolkits 1.7.6[H]/N=C(\c1ccc2c(c1)[C@H](C[C@H](N2)c3cc(cc(c3)N)c4ccccc4C(=O)O)c5ccccc5)/N

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InChI

InChI 1.03InChI=1S/C29H26N4O2/c30-21-13-19(22-8-4-5-9-23(22)29(34)35)12-20(14-21)27-16-24(17-6-2-1-3-7-17)25-15-18(28(31)32)10-11-26(25)33-27/h1-15,24,27,33H,16,30H2,(H3,31,32)(H,34,35)/t24-,27+/m1/s1

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InChIKey

InChI 1.03XUJJWQQLMFLJKO-SQHAQQRYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013'-amino-5'-[(2S,4R)-6-carbamimidoyl-4-phenyl-1,2,3,4-tetrahydroquinolin-2-yl]biphenyl-2-carboxylic acid
OpenEye OEToolkits 1.7.62-[3-azanyl-5-[(2S,4R)-6-carbamimidoyl-4-phenyl-1,2,3,4-tetrahydroquinolin-2-yl]phenyl]benzoic acid

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PDB entries

Showing all 1 items

PDB-4na9:
Factor VIIa in complex with the inhibitor 3'-amino-5'-[(2s,4r)-6-carbamimidoyl-4-phenyl-1,2,3,4-tetrahydroquinolin-2-yl]biphenyl-2-carboxylic acid

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