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BioLiP

PDB CCD ID: P20
Number of entries in BioLiP: 3
Chemical formula: C10 H12 Cl N3 O2 S
InChI: InChI=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
InChIKey: DDXTYELBFUMBFH-SSDOTTSWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(c(cc1NC(=N)N)[C@@H](CS)C(=O)O)Cl
ACDLabs 10.04Clc1ccc(cc1C(C(=O)O)CS)NC(=[N@H])N
OpenEye OEToolkits 1.5.0c1cc(c(cc1NC(=N)N)C(CS)C(=O)O)Cl
CACTVS 3.341NC(=N)Nc1ccc(Cl)c(c1)[CH](CS)C(O)=O
CACTVS 3.341NC(=N)Nc1ccc(Cl)c(c1)[C@@H](CS)C(O)=O
Name:2-(5-{[AMINO(IMINO)METHYL]AMINO}-2-CHLOROPHENYL)-3-SULFANYLPROPANOIC ACID
ZINC: ZINC000016051730
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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