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- ChemComp-1TS: (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2S)-2-[(3-chloro-4-met... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1TS
NameName: (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2S)-2-[(3-chloro-4-methoxybenzene)sulfonamido]-3-{[(4-cyanophenyl)methyl]carbamoyl}propanoyl]pyrrolidine-2-carboxamide

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Chemical information

Composition
Formula: C32H34ClN7O6S / Number of atoms: 81 / Formula weight: 680.174 / Formal charge: 0
Others

3utu

BSZ

AS7

PRO

00S

Type: peptide-like / PDB classification: HETAIN / Three letter code: 1TS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3UTU / Subcomponent: BSZ, AS7, PRO, 00S
History
Create componentDec 8, 2011
Initial releaseAug 24, 2012
External linksUniChem / ChemSpider / PubChem / PubChem_TPharma / 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(NCc1ccc(C(=[N@H])N)cc1)C4N(C(=O)C(NS(=O)(=O)c2ccc(OC)c(Cl)c2)CC(=O)NCc3ccc(C#N)cc3)CCC4
CACTVS 3.370COc1ccc(cc1Cl)[S](=O)(=O)N[CH](CC(=O)NCc2ccc(cc2)C#N)C(=O)N3CCC[CH]3C(=O)NCc4ccc(cc4)C(N)=N
OpenEye OEToolkits 1.7.6COc1ccc(cc1Cl)S(=O)(=O)NC(CC(=O)NCc2ccc(cc2)C#N)C(=O)N3CCCC3C(=O)NCc4ccc(cc4)C(=N)N

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SMILES CANONICAL

CACTVS 3.370COc1ccc(cc1Cl)[S](=O)(=O)N[C@@H](CC(=O)NCc2ccc(cc2)C#N)C(=O)N3CCC[C@H]3C(=O)NCc4ccc(cc4)C(N)=N
OpenEye OEToolkits 1.7.6[H]/N=C(/c1ccc(cc1)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)NCc3ccc(cc3)C#N)NS(=O)(=O)c4ccc(c(c4)Cl)OC)\N

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InChI

InChI 1.03InChI=1S/C32H34ClN7O6S/c1-46-28-13-12-24(15-25(28)33)47(44,45)39-26(16-29(41)37-18-21-6-4-20(17-34)5-7-21)32(43)40-14-2-3-27(40)31(42)38-19-22-8-10-23(11-9-22)30(35)36/h4-13,15,26-27,39H,2-3,14,16,18-19H2,1H3,(H3,35,36)(H,37,41)(H,38,42)/t26-,27-/m0/s1

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InChIKey

InChI 1.03YNEVNNWCKYNFGX-SVBPBHIXSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N~2~-[(3-chloro-4-methoxyphenyl)sulfonyl]-N-(4-cyanobenzyl)-L-asparaginyl-N-(4-carbamimidoylbenzyl)-L-prolinamide
OpenEye OEToolkits 1.7.6(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2S)-2-[(3-chloranyl-4-methoxy-phenyl)sulfonylamino]-4-[(4-cyanophenyl)methylamino]-4-oxidanylidene-butanoyl]pyrrolidine-2-carboxamide

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PDB entries

Showing all 1 items

PDB-3utu:
High affinity inhibitor of human thrombin

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