SEQ2FUN

BioLiP

PDB CCD ID: A1I86
Number of entries in BioLiP: 2
Chemical formula: C20 H20 Cl N5 O
InChI: InChI=1S/C20H20ClN5O/c21-18-13-23-19(24-14-6-7-14)12-17(18)20(27)22-10-8-15-9-11-26(25-15)16-4-2-1-3-5-16/h1-5,9,11-14H,6-8,10H2,(H,22,27)(H,23,24)
InChIKey: LNUSJKFHICQGGL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)n2ccc(n2)CCNC(=O)c3cc(ncc3Cl)NC4CC4
CACTVS 3.385Clc1cnc(NC2CC2)cc1C(=O)NCCc3ccn(n3)c4ccccc4
Name:5-chloranyl-2-(cyclopropylamino)-~{N}-[2-(1-phenylpyrazol-3-yl)ethyl]pyridine-4-carboxamide
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).