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- ChemComp-1NJ: 2-{2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxypyridin-3-yl}-5-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1NJ
NameName: 2-{2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxypyridin-3-yl}-5-{[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl}benzoic acid

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Chemical information

Composition
Formula: C28H31N5O6 / Number of atoms: 70 / Formula weight: 533.576 / Formal charge: 0
Others

4jzd

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1NJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4JZD
History
Create componentApr 5, 2013
Initial releaseAug 21, 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)c3c(c1c(nc(OC)cc1)C(=O)Nc2ccc(C(=[N@H])N)cc2)ccc(C(=O)NC(C(C)(C)C)CO)c3
CACTVS 3.370COc1ccc(c2ccc(cc2C(O)=O)C(=O)N[CH](CO)C(C)(C)C)c(n1)C(=O)Nc3ccc(cc3)C(N)=N
OpenEye OEToolkits 1.7.6CC(C)(C)C(CO)NC(=O)c1ccc(c(c1)C(=O)O)c2ccc(nc2C(=O)Nc3ccc(cc3)C(=N)N)OC

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SMILES CANONICAL

CACTVS 3.370COc1ccc(c2ccc(cc2C(O)=O)C(=O)N[C@H](CO)C(C)(C)C)c(n1)C(=O)Nc3ccc(cc3)C(N)=N
OpenEye OEToolkits 1.7.6[H]/N=C(\c1ccc(cc1)NC(=O)c2c(ccc(n2)OC)c3ccc(cc3C(=O)O)C(=O)N[C@H](CO)C(C)(C)C)/N

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InChI

InChI 1.03InChI=1S/C28H31N5O6/c1-28(2,3)21(14-34)32-25(35)16-7-10-18(20(13-16)27(37)38)19-11-12-22(39-4)33-23(19)26(36)31-17-8-5-15(6-9-17)24(29)30/h5-13,21,34H,14H2,1-4H3,(H3,29,30)(H,31,36)(H,32,35)(H,37,38)/t21-/m1/s1

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InChIKey

InChI 1.03KPACBFJTZSMBKD-OAQYLSRUSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-{2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxypyridin-3-yl}-5-{[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl}benzoic acid
OpenEye OEToolkits 1.7.62-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-pyridin-3-yl]-5-[[(2S)-3,3-dimethyl-1-oxidanyl-butan-2-yl]carbamoyl]benzoic acid

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PDB entries

Showing all 2 items

PDB-2ayw:
Crystal Structure of the complex formed between trypsin and a designed synthetic highly potent inhibitor in the presence of benzamidine at 0.97 A resolution

PDB-4jzd:
Structure of factor VIIA in complex with the inhibitor 2-{2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxypyridin-3-yl}-5-{[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl}benzoic acid

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