SEQ2FUN

BioLiP

PDB CCD ID: A1CVM
Number of entries in BioLiP: 1
Chemical formula: C13 H11 Cl N2 O
InChI: InChI=1S/C13H11ClN2O/c14-12-7-2-1-6-11(12)13(17)16-9-10-5-3-4-8-15-10/h1-8H,9H2,(H,16,17)
InChIKey: XKXMLNIPBUIQLH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Clc1ccccc1C(=O)NCc2ccccn2
ACDLabs 14.52Clc1ccccc1C(=O)NCc1ccccn1
OpenEye OEToolkits 3.1.0.0c1ccc(c(c1)C(=O)NCc2ccccn2)Cl
Name:2-chloro-N-[(pyridin-2-yl)methyl]benzamide
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).