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- ChemComp-4CP: 2-[2-(4-CHLORO-PHENYLSULFANYL)-ACETYLAMINO]-3-(4-GUANIDINO-PHENYL... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4CP
NameName: 2-[2-(4-chloro-phenylsulfanyl)-acetylamino]-3-(4-guanidino-phenyl)-propionamide

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Chemical information

Composition
Formula: C18H20ClN5O2S / Number of atoms: 47 / Formula weight: 405.902 / Formal charge: 0
Others

2bvr

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4CP / Model coordinates PDB-ID: 2BVR
History
Create componentJul 4, 2005
Modify descriptorJun 4, 2011
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 10.04Clc2ccc(SCC(=O)NC(C(=O)N)Cc1ccc(NC(=[N@H])N)cc1)cc2
CACTVS 3.341NC(=N)Nc1ccc(C[CH](NC(=O)CSc2ccc(Cl)cc2)C(N)=O)cc1
OpenEye OEToolkits 1.5.0[H]N=C(N)Nc1ccc(cc1)CC(C(=O)N)NC(=O)CSc2ccc(cc2)Cl

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SMILES CANONICAL

CACTVS 3.341NC(=N)Nc1ccc(C[C@H](NC(=O)CSc2ccc(Cl)cc2)C(N)=O)cc1
OpenEye OEToolkits 1.5.0[H]/N=C(\N)/Nc1ccc(cc1)C[C@@H](C(=O)N)NC(=O)CSc2ccc(cc2)Cl

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InChI

InChI 1.03InChI=1S/C18H20ClN5O2S/c19-12-3-7-14(8-4-12)27-10-16(25)24-15(17(20)26)9-11-1-5-13(6-2-11)23-18(21)22/h1-8,15H,9-10H2,(H2,20,26)(H,24,25)(H4,21,22,23)/t15-/m0/s1

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InChIKey

InChI 1.03IEEYGOJDTRVYGR-HNNXBMFYSA-N

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SYSTEMATIC NAME

ACDLabs 10.044-carbamimidamido-Nalpha-{[(4-chlorophenyl)sulfanyl]acetyl}-L-phenylalaninamide
OpenEye OEToolkits 1.5.0(2S)-3-(4-carbamimidamidophenyl)-2-[2-(4-chlorophenyl)sulfanylethanoylamino]propanamide

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PDB entries

Showing all 1 items

PDB-2bvr:
Human thrombin complexed with fragment-based small molecules occupying the S1 pocket

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