BioLiP

PDB

BioLiP

PDB CCD ID:

I2D

Number of entries in BioLiP:

Chemical formula:

C23 H19 Cl N4 O

InChI:

InChI=1S/C23H19ClN4O/c24-21-5-1-3-18(11-21)16-28(23(29)12-17-4-2-10-25-13-17)22-8-6-19(7-9-22)20-14-26-27-15-20/h1-11,13-15H,12,16H2,(H,26,27)

InChIKey:

LLFIKGDQQRLTFJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)Cl)CN(c2ccc(cc2)c3c[nH]nc3)C(=O)Cc4cccnc4
CACTVS 3.385	Clc1cccc(CN(C(=O)Cc2cccnc2)c3ccc(cc3)c4c[nH]nc4)c1
ACDLabs 12.01	Clc1cccc(c1)CN(c1ccc(cc1)c1c[NH]nc1)C(=O)Cc1cccnc1

Name:

N-[(3-chlorophenyl)methyl]-N-[4-(1H-pyrazol-4-yl)phenyl]-2-(pyridin-3-yl)acetamide

ChEMBL:

CHEMBL5077756

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).