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BioLiP

PDB CCD ID: 90M
Number of entries in BioLiP: 2
Chemical formula: C12 H12 F N3 O S
InChI: InChI=1S/C12H12FN3OS/c1-7-11(8-2-4-9(13)5-3-8)15-16-12(7)14-10(17)6-18/h2-5,18H,6H2,1H3,(H2,14,15,16,17)
InChIKey: OEKXLMYSWGDSPL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01n2c(c(c(c1ccc(cc1)F)n2)C)NC(=O)CS
OpenEye OEToolkits 2.0.6Cc1c(n[nH]c1NC(=O)CS)c2ccc(cc2)F
CACTVS 3.385Cc1c([nH]nc1c2ccc(F)cc2)NC(=O)CS
Name:N-[3-(4-fluorophenyl)-4-methyl-1H-pyrazol-5-yl]-2-sulfanylacetamide
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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