SEQ2FUN

BioLiP

PDB CCD ID: Q0C
Number of entries in BioLiP: 2
Chemical formula: C18 H17 Cl N4 O
InChI: InChI=1S/C18H17ClN4O/c1-12-17(14-8-10-20-11-9-14)22-23-18(12)21-16(24)7-4-13-2-5-15(19)6-3-13/h2-3,5-6,8-11H,4,7H2,1H3,(H2,21,22,23,24)
InChIKey: YPBDFUFBFVQJPF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c(n[nH]c1NC(=O)CCc2ccc(cc2)Cl)c3ccncc3
ACDLabs 12.01Clc1ccc(cc1)CCC(=O)Nc1[NH]nc(c2ccncc2)c1C
CACTVS 3.385Cc1c([nH]nc1c2ccncc2)NC(=O)CCc3ccc(Cl)cc3
Name:3-(4-chlorophenyl)-N-[4-methyl-3-(pyridin-4-yl)-1H-pyrazol-5-yl]propanamide
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).