SEQ2FUN

BioLiP

PDB CCD ID: B5W
Number of entries in BioLiP: 2
Chemical formula: C22 H23 Cl N
InChI: InChI=1S/C22H22ClN/c23-22-16-19(13-14-21(22)20-11-5-2-6-12-20)17-24-15-7-10-18-8-3-1-4-9-18/h1-6,8-9,11-14,16,24H,7,10,15,17H2/p+1
InChIKey: IAHQDSBGJLCLQL-UHFFFAOYSA-O
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc(cc1)CCC[NH2+]Cc2ccc(c(c2)Cl)c3ccccc3
CACTVS 3.385Clc1cc(C[NH2+]CCCc2ccccc2)ccc1c3ccccc3
Name:(3-chloranyl-4-phenyl-phenyl)methyl-(3-phenylpropyl)azanium
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).