SEQ2FUN

BioLiP

PDB CCD ID: AVZ
Number of entries in BioLiP: 2
Chemical formula: C18 H19 Cl N3
InChI: InChI=1S/C18H18ClN3/c19-18-10-14(11-20-9-8-16-12-21-13-22-16)6-7-17(18)15-4-2-1-3-5-15/h1-7,10,12-13,20H,8-9,11H2,(H,21,22)/p+1
InChIKey: ZDZNMCURGFHPDK-UHFFFAOYSA-O
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc(cc1)c2ccc(cc2Cl)C[NH2+]CCc3c[nH]cn3
CACTVS 3.385Clc1cc(C[NH2+]CCc2c[nH]cn2)ccc1c3ccccc3
Name:(3-chloranyl-4-phenyl-phenyl)methyl-[2-(1~{H}-imidazol-4-yl)ethyl]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).