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BioLiP

PDB CCD ID: 90G
Number of entries in BioLiP: 2
Chemical formula: C11 H10 Cl N3 O S
InChI: InChI=1S/C11H10ClN3OS/c12-8-3-1-7(2-4-8)9-5-10(15-14-9)13-11(16)6-17/h1-5,17H,6H2,(H2,13,14,15,16)
InChIKey: JALQHWDJULITDF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385SCC(=O)Nc1[nH]nc(c1)c2ccc(Cl)cc2
OpenEye OEToolkits 2.0.6c1cc(ccc1c2cc([nH]n2)NC(=O)CS)Cl
ACDLabs 12.01O=C(CS)Nc1cc(nn1)c2ccc(cc2)Cl
Name:N-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-2-sulfanylacetamide
ChEMBL: CHEMBL483874
ZINC: ZINC000040943187
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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