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BioLiP

PDB CCD ID: 496
Number of entries in BioLiP: 1
Chemical formula: C16 H17 F3 N4 O3 S
InChI: InChI=1S/C16H17F3N4O3S/c17-16(18,19)13-8(7-24)5-23(22-13)6-11(25)21-15-12(14(20)26)9-3-1-2-4-10(9)27-15/h5,24H,1-4,6-7H2,(H2,20,26)(H,21,25)
InChIKey: ZGRBZBGNPZBNLW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01FC(F)(F)c1nn(cc1CO)CC(=O)Nc2sc3c(c2C(=O)N)CCCC3
OpenEye OEToolkits 1.7.6c1c(c(nn1CC(=O)Nc2c(c3c(s2)CCCC3)C(=O)N)C(F)(F)F)CO
CACTVS 3.370NC(=O)c1c(NC(=O)Cn2cc(CO)c(n2)C(F)(F)F)sc3CCCCc13
Name:2-({[4-(hydroxymethyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
ChEMBL: CHEMBL1642150
ZINC: ZINC000066258674
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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