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- ChemComp-S49: (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2R)-3-phenyl-2-[(pheny... -

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Basic information

EntryDatabase: PDB chemical components / ID: S49
NameName: (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2R)-3-phenyl-2-[(phenylmethyl)sulfonylamino]propanoyl]pyrrolidine-2-carboxamide

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Chemical information

Composition
Formula: C29H33N5O4S / Number of atoms: 72 / Formula weight: 547.668 / Formal charge: 0
Others

4ufd

PMS

PRO

DPN

00S

Type: peptide-like / PDB classification: HETAIN / Three letter code: S49 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4UFD / Subcomponent: PMS, PRO, DPN, 00S
History
Create componentMar 23, 2015
Other modificationMar 26, 2015
Other modificationJul 10, 2015
Initial releaseJul 15, 2015
Other modificationDec 12, 2019
Other modificationSep 3, 2020
External linksUniChem / ChemSpider / BindingDB / Brenda / 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 12.01C(S(=O)(=O)NC(Cc1ccccc1)C(N3C(C(=O)NCc2ccc(/C(N)=N)cc2)CCC3)=O)c4ccccc4
CACTVS 3.385NC(=N)c1ccc(CNC(=O)[CH]2CCCN2C(=O)[CH](Cc3ccccc3)N[S](=O)(=O)Cc4ccccc4)cc1
OpenEye OEToolkits 1.7.6c1ccc(cc1)CC(C(=O)N2CCCC2C(=O)NCc3ccc(cc3)C(=N)N)NS(=O)(=O)Cc4ccccc4

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SMILES CANONICAL

CACTVS 3.385NC(=N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc3ccccc3)N[S](=O)(=O)Cc4ccccc4)cc1
OpenEye OEToolkits 1.7.6[H]/N=C(/c1ccc(cc1)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc3ccccc3)NS(=O)(=O)Cc4ccccc4)\N

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InChI

InChI 1.03InChI=1S/C29H33N5O4S/c30-27(31)24-15-13-22(14-16-24)19-32-28(35)26-12-7-17-34(26)29(36)25(18-21-8-3-1-4-9-21)33-39(37,38)20-23-10-5-2-6-11-23/h1-6,8-11,13-16,25-26,33H,7,12,17-20H2,(H3,30,31)(H,32,35)/t25-,26+/m1/s1

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InChIKey

InChI 1.03VAMQUIIDPUWWSK-FTJBHMTQSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(benzylsulfonyl)-D-phenylalanyl-N-(4-carbamimidoylbenzyl)-L-prolinamide
OpenEye OEToolkits 1.7.6(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2R)-3-phenyl-2-[(phenylmethyl)sulfonylamino]propanoyl]pyrrolidine-2-carboxamide

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PDB entries

Showing all 1 items

PDB-4ufd:
Thrombin in complex with 4-(((1-((2S)-1-((2R)-2-(benzylsulfonylamino)- 3-phenyl-propanoyl)pyrrolidin-2-yl)-1-oxo-ethyl)amino)methyl) benzamidine

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