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- ChemComp-3CB: N-[(3-CARBOXYBENZYL)SULFONYL]ISOLEUCYL-N~1~-{4-[AMINO(IMINO)METHY... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3CB
NameName: N-[(3-carboxybenzyl)sulfonyl]isoleucyl-N~1~-{4-[amino(imino)methyl]benzyl}-5-iminoornithinamide
Synonyms: 3-({1-[3-CARBAMIMIDOYL-1-(4-CARBAMIMIDOYL-BENZYLCARBAMOYL)-PROPYLCARBAMOYL]-2-METHYL-BUTYLSULFAMOYL}-METHYL)-BENZOIC ACID

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Chemical information

Composition
Formula: C27H37N7O6S / Number of atoms: 78 / Formula weight: 587.691 / Formal charge: 0
Others

1wss

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3CB / Model coordinates PDB-ID: 1WSS
History
Create componentNov 24, 2004
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
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 10.04O=C(O)c1cc(ccc1)CS(=O)(=O)NC(C(=O)NC(C(=O)NCc2ccc(cc2)C(=[N@H])N)CCC(=[N@H])N)C(C)CC
CACTVS 3.341CC[CH](C)[CH](N[S](=O)(=O)Cc1cccc(c1)C(O)=O)C(=O)N[CH](CCC(N)=N)C(=O)NCc2ccc(cc2)C(N)=N
OpenEye OEToolkits 1.5.0CCC(C)C(C(=O)NC(CCC(=N)N)C(=O)NCc1ccc(cc1)C(=N)N)NS(=O)(=O)Cc2cccc(c2)C(=O)O

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SMILES CANONICAL

CACTVS 3.341CC[C@@H](C)[C@@H](N[S](=O)(=O)Cc1cccc(c1)C(O)=O)C(=O)N[C@@H](CCC(N)=N)C(=O)NCc2ccc(cc2)C(N)=N
OpenEye OEToolkits 1.5.0CC[C@@H](C)[C@H](C(=O)N[C@@H](CCC(=N)N)C(=O)NCc1ccc(cc1)C(=N)N)NS(=O)(=O)Cc2cccc(c2)C(=O)O

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InChI

InChI 1.03InChI=1S/C27H37N7O6S/c1-3-16(2)23(34-41(39,40)15-18-5-4-6-20(13-18)27(37)38)26(36)33-21(11-12-22(28)29)25(35)32-14-17-7-9-19(10-8-17)24(30)31/h4-10,13,16,21,23,34H,3,11-12,14-15H2,1-2H3,(H3,28,29)(H3,30,31)(H,32,35)(H,33,36)(H,37,38)/t16-,21+,23-/m1/s1

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InChIKey

InChI 1.03UBGNMISWPGURDN-XORNHQRDSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-[(3-carboxybenzyl)sulfonyl]-D-isoleucyl-N-(4-carbamimidoylbenzyl)-5-imino-L-ornithinamide
OpenEye OEToolkits 1.5.03-[[(2R,3R)-1-[[(2S)-5-amino-1-[(4-carbamimidoylphenyl)methylamino]-5-imino-1-oxo-pentan-2-yl]amino]-3-methyl-1-oxo-pentan-2-yl]sulfamoylmethyl]benzoic acid

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PDB entries

Showing all 1 items

PDB-1wss:
Human Factor Viia-Tissue Factor in Complex with peptide-mimetic inhibitor that has two charged groups in P2 and P4

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