SEQ2FUN

BioLiP

PDB CCD ID: 54E
Number of entries in BioLiP: 4
Chemical formula: C13 H12 Cl N
InChI: InChI=1S/C13H12ClN/c14-13-8-10(9-15)6-7-12(13)11-4-2-1-3-5-11/h1-8H,9,15H2
InChIKey: CUCWYGFPAKDUOM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385NCc1ccc(c(Cl)c1)c2ccccc2
OpenEye OEToolkits 1.9.2c1ccc(cc1)c2ccc(cc2Cl)CN
ACDLabs 12.01Clc1cc(ccc1c2ccccc2)CN
Name:1-(2-chlorobiphenyl-4-yl)methanamine
ChEMBL: CHEMBL4117419
ZINC: ZINC000236223379
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).