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- ChemComp-P20: 2-(5-{[AMINO(IMINO)METHYL]AMINO}-2-CHLOROPHENYL)-3-SULFANYLPROPAN... -

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Basic information

EntryDatabase: PDB chemical components / ID: P20
NameName: 2-(5-{[amino(imino)methyl]amino}-2-chlorophenyl)-3-sulfanylpropanoic acid

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Chemical information

Composition
Formula: C10H12ClN3O2S / Number of atoms: 29 / Formula weight: 273.739 / Formal charge: 0
Others

1zg7

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: P20 / Model coordinates PDB-ID: 1ZG7
History
Create componentApr 27, 2005
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / PubChem / 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 10.04Clc1ccc(cc1C(C(=O)O)CS)NC(=[N@H])N
CACTVS 3.341NC(=N)Nc1ccc(Cl)c(c1)[CH](CS)C(O)=O
OpenEye OEToolkits 1.5.0c1cc(c(cc1NC(=N)N)C(CS)C(=O)O)Cl

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SMILES CANONICAL

CACTVS 3.341NC(=N)Nc1ccc(Cl)c(c1)[C@@H](CS)C(O)=O
OpenEye OEToolkits 1.5.0c1cc(c(cc1NC(=N)N)[C@@H](CS)C(=O)O)Cl

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InChI

InChI 1.03InChI=1S/C10H12ClN3O2S/c11-8-2-1-5(14-10(12)13)3-6(8)7(4-17)9(15)16/h1-3,7,17H,4H2,(H,15,16)(H4,12,13,14)/t7-/m1/s1

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InChIKey

InChI 1.03DDXTYELBFUMBFH-SSDOTTSWSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2R)-2-(5-carbamimidamido-2-chlorophenyl)-3-sulfanylpropanoic acid
OpenEye OEToolkits 1.5.0(2R)-2-(5-carbamimidamido-2-chloro-phenyl)-3-sulfanyl-propanoic acid

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PDB entries

Showing all 1 items

PDB-1zg7:
Crystal Structure of 2-(5-{[amino(imino)methyl]amino}-2-chlorophenyl)-3-sulfanylpropanoic acid Bound to Activated Porcine Pancreatic Carboxypeptidase B

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