BioLiP

PDB

BioLiP

PDB CCD ID:

AJK

Number of entries in BioLiP:

Chemical formula:

C19 H20 Cl N2

InChI:

InChI=1S/C19H19ClN2/c20-19-13-15(14-21-12-10-17-7-4-11-22-17)8-9-18(19)16-5-2-1-3-6-16/h1-9,11,13,21-22H,10,12,14H2/p+1

InChIKey:

FMSBSBFLDMDDLK-UHFFFAOYSA-O

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1ccc(cc1)c2ccc(cc2Cl)C[NH2+]CCc3ccc[nH]3
CACTVS 3.385	Clc1cc(C[NH2+]CCc2[nH]ccc2)ccc1c3ccccc3

Name:

(3-chloranyl-4-phenyl-phenyl)methyl-[2-(1~{H}-pyrrol-2-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).