SEQ2FUN

BioLiP

PDB CCD ID: 3FV
Number of entries in BioLiP: 1
Chemical formula: C17 H18 Cl N7 O
InChI: InChI=1S/C17H18ClN7O/c18-12-10-25(11-4-7-19-8-5-11)24-15(12)17(26)22-14-9-21-23-16(14)13-3-1-2-6-20-13/h1-3,6,9-11,19H,4-5,7-8H2,(H,21,23)(H,22,26)
InChIKey: BPVZKUXLOLRECL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Clc1cn(nc1C(=O)Nc2c[nH]nc2c3ccccn3)C4CCNCC4
ACDLabs 12.01Clc1cn(nc1C(=O)Nc3cnnc3c2ncccc2)C4CCNCC4
OpenEye OEToolkits 1.9.2c1ccnc(c1)c2c(c[nH]n2)NC(=O)c3c(cn(n3)C4CCNCC4)Cl
Name:4-chloro-1-(piperidin-4-yl)-N-[3-(pyridin-2-yl)-1H-pyrazol-4-yl]-1H-pyrazole-3-carboxamide
ZINC: ZINC000223872936
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).