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- ChemComp-L98: (2R)-2-(3-{[AMINO(IMINO)METHYL]AMINO}PHENYL)-3-SULFANYLPROPANOIC ACID -

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Basic information

EntryDatabase: PDB chemical components / ID: L98
NameName: (2R)-2-(3-{[amino(imino)methyl]amino}phenyl)-3-sulfanylpropanoic acid
Synonyms: 2-(3-GUANIDINOPHENYL)-3-MERCAPTOPROPANOIC ACID

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Chemical information

Composition
Formula: C10H13N3O2S / Number of atoms: 29 / Formula weight: 239.294 / Formal charge: 0
Others

1zg8

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: L98 / Model coordinates PDB-ID: 1ZG8
History
Create componentApr 28, 2005
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
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 10.04O=C(O)C(c1cc(NC(=[N@H])N)ccc1)CS
CACTVS 3.341NC(=N)Nc1cccc(c1)[CH](CS)C(O)=O
OpenEye OEToolkits 1.5.0c1cc(cc(c1)NC(=N)N)C(CS)C(=O)O

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SMILES CANONICAL

CACTVS 3.341NC(=N)Nc1cccc(c1)[C@@H](CS)C(O)=O
OpenEye OEToolkits 1.5.0c1cc(cc(c1)NC(=N)N)[C@@H](CS)C(=O)O

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InChI

InChI 1.03InChI=1S/C10H13N3O2S/c11-10(12)13-7-3-1-2-6(4-7)8(5-16)9(14)15/h1-4,8,16H,5H2,(H,14,15)(H4,11,12,13)/t8-/m1/s1

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InChIKey

InChI 1.03YHBCRXAIIVZWEW-MRVPVSSYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2R)-2-(3-carbamimidamidophenyl)-3-sulfanylpropanoic acid
OpenEye OEToolkits 1.5.0(2R)-2-(3-carbamimidamidophenyl)-3-sulfanyl-propanoic acid

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PDB entries

Showing all 1 items

PDB-1zg8:
Crystal Structure of (R)-2-(3-{[amino(imino)methyl]amino}phenyl)-3-sulfanylpropanoic acid Bound to Activated Porcine Pancreatic Carboxypeptidase B

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