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- ChemComp-1T6: 5-aminocarbonyl-2-[3-[(2S,4R)-6-carbamimidoyl-4-methyl-4-phenyl-2... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1T6
NameName: 5-aminocarbonyl-2-[3-[(2S,4R)-6-carbamimidoyl-4-methyl-4-phenyl-2,3-dihydro-1H-quinolin-2-yl]phenyl]benzoic acid

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Chemical information

Composition
Formula: C31H28N4O3 / Number of atoms: 66 / Formula weight: 504.579 / Formal charge: 0
Others

4na8

Type: non-polymer / PDB classification: HETAIN / Three letter code: 1T6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4NA8
History
Create componentNov 2, 2013
Modify atom idNov 4, 2013
Initial releaseFeb 12, 2014
Modify descriptorSep 5, 2014
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)c1cc(C(=O)N)ccc1c2cccc(c2)C5Nc3ccc(C(=[N@H])N)cc3C(c4ccccc4)(C5)C
CACTVS 3.385C[C]1(C[CH](Nc2ccc(cc12)C(N)=N)c3cccc(c3)c4ccc(cc4C(O)=O)C(N)=O)c5ccccc5
OpenEye OEToolkits 1.9.2CC1(CC(Nc2c1cc(cc2)C(=N)N)c3cccc(c3)c4ccc(cc4C(=O)O)C(=O)N)c5ccccc5

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SMILES CANONICAL

CACTVS 3.385C[C@@]1(C[C@H](Nc2ccc(cc12)C(N)=N)c3cccc(c3)c4ccc(cc4C(O)=O)C(N)=O)c5ccccc5
OpenEye OEToolkits 1.9.2[H]/N=C(/c1ccc2c(c1)[C@@](C[C@H](N2)c3cccc(c3)c4ccc(cc4C(=O)O)C(=O)N)(C)c5ccccc5)\N

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InChI

InChI 1.03InChI=1S/C31H28N4O3/c1-31(22-8-3-2-4-9-22)17-27(35-26-13-11-20(28(32)33)16-25(26)31)19-7-5-6-18(14-19)23-12-10-21(29(34)36)15-24(23)30(37)38/h2-16,27,35H,17H2,1H3,(H3,32,33)(H2,34,36)(H,37,38)/t27-,31+/m0/s1

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InChIKey

InChI 1.03DPAVVGLNAXECAW-JTSJOTPCSA-N

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SYSTEMATIC NAME

ACDLabs 12.013'-[(2S,4R)-6-carbamimidoyl-4-methyl-4-phenyl-1,2,3,4-tetrahydroquinolin-2-yl]-4-carbamoylbiphenyl-2-carboxylic acid
OpenEye OEToolkits 1.9.25-aminocarbonyl-2-[3-[(2S,4R)-6-carbamimidoyl-4-methyl-4-phenyl-2,3-dihydro-1H-quinolin-2-yl]phenyl]benzoic acid

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PDB entries

Showing all 1 items

PDB-4na8:
Factor XIa in complex with the inhibitor 5-aminocarbonyl-2-[3-[(2s,4r)-6-carbamimidoyl-4-methyl-4-phenyl-2,3-dihydro-1h-quinolin-2-yl]phenyl]benzoic acid

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