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- ChemComp-D6J: (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[methyl-[(2R)-3-phenyl-2... -

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Basic information

EntryDatabase: PDB chemical components / ID: D6J
NameName: (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[methyl-[(2R)-3-phenyl-2-[(phenylmethyl)sulfonylamino]propanoyl]amino]butanamide

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Chemical information

Composition
Formula: C29H35N5O4S / Number of atoms: 74 / Formula weight: 549.684 / Formal charge: 0
Others

4ufg

Type: non-polymer / PDB classification: HETAIN / Three letter code: D6J / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4UFG
History
Create componentMar 17, 2015
Initial releaseJan 27, 2016
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

CACTVS 3.385CC[CH](N(C)C(=O)[CH](Cc1ccccc1)N[S](=O)(=O)Cc2ccccc2)C(=O)NCc3ccc(cc3)C(N)=N
OpenEye OEToolkits 1.7.6CCC(C(=O)NCc1ccc(cc1)C(=N)N)N(C)C(=O)C(Cc2ccccc2)NS(=O)(=O)Cc3ccccc3

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SMILES CANONICAL

CACTVS 3.385CC[C@H](N(C)C(=O)[C@@H](Cc1ccccc1)N[S](=O)(=O)Cc2ccccc2)C(=O)NCc3ccc(cc3)C(N)=N
OpenEye OEToolkits 1.7.6CC[C@@H](C(=O)NCc1ccc(cc1)C(=N)N)N(C)C(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)Cc3ccccc3

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InChI

InChI 1.03InChI=1S/C29H35N5O4S/c1-3-26(28(35)32-19-22-14-16-24(17-15-22)27(30)31)34(2)29(36)25(18-21-10-6-4-7-11-21)33-39(37,38)20-23-12-8-5-9-13-23/h4-17,25-26,33H,3,18-20H2,1-2H3,(H3,30,31)(H,32,35)/t25-,26+/m1/s1

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InChIKey

InChI 1.03OVCZZMWCFCLIPI-FTJBHMTQSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.7.6(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[methyl-[(2R)-3-phenyl-2-[(phenylmethyl)sulfonylamino]propanoyl]amino]butanamide

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PDB entries

Showing all 1 items

PDB-4ufg:
Thrombin in complex with (2R)-2-(benzylsulfonylamino)-N-((1S)-2-((4- carbamimidoylphenyl)methylamino)-1-methyl-2-oxo-ethyl)-N-methyl-3- phenyl-propanamide ethane

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