BioLiP

PDB

BioLiP

PDB CCD ID:

Y67

Number of entries in BioLiP:

Chemical formula:

C26 H20 Cl N5 O2

InChI:

InChI=1S/C26H20ClN5O2/c27-20-6-3-5-18(15-20)16-31(25(33)17-32-24-9-2-1-8-23(24)29-30-32)21-12-10-19(11-13-21)22-7-4-14-28-26(22)34/h1-15H,16-17H2,(H,28,34)

InChIKey:

OMFBUEFMMHUWOX-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)nnn2CC(=O)N(Cc3cccc(c3)Cl)c4ccc(cc4)C5=CC=CNC5=O
CACTVS 3.385	Clc1cccc(CN(C(=O)Cn2nnc3ccccc23)c4ccc(cc4)C5=CC=CNC5=O)c1

Name:

2-(benzotriazol-1-yl)-~{N}-[(3-chlorophenyl)methyl]-~{N}-[4-(2-oxidanylidene-1~{H}-pyridin-3-yl)phenyl]ethanamide

ChEMBL:

CHEMBL5081793

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).