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BioLiP

PDB CCD ID: 90J
Number of entries in BioLiP: 2
Chemical formula: C11 H10 F N3 O S
InChI: InChI=1S/C11H10FN3OS/c12-8-3-1-7(2-4-8)9-5-13-15-11(9)14-10(16)6-17/h1-5,17H,6H2,(H2,13,14,15,16)
InChIKey: HWWIANSIKWTQRY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Fc1ccc(cc1)c2c[nH]nc2NC(=O)CS
ACDLabs 12.01c2c(c1ccc(F)cc1)c(nn2)NC(=O)CS
OpenEye OEToolkits 2.0.6c1cc(ccc1c2c[nH]nc2NC(=O)CS)F
Name:N-[4-(4-fluorophenyl)-1H-pyrazol-3-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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