BioLiP

PDB

BioLiP

PDB CCD ID:

2TT

Number of entries in BioLiP:

Chemical formula:

C16 H14 Cl N3 O2

InChI:

InChI=1S/C16H14ClN3O2/c17-13-4-2-1-3-12(13)16(22)19-11-7-8-18-14(9-11)20-15(21)10-5-6-10/h1-4,7-10H,5-6H2,(H2,18,19,20,21,22)

InChIKey:

BZYFIAMMQPKLOE-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Clc1ccccc1C(=O)Nc2ccnc(NC(=O)C3CC3)c2
OpenEye OEToolkits 1.7.6	c1ccc(c(c1)C(=O)Nc2ccnc(c2)NC(=O)C3CC3)Cl
ACDLabs 12.01	O=C(Nc1nccc(c1)NC(=O)c2ccccc2Cl)C3CC3

Name:

2-chloro-N-{2-[(cyclopropylcarbonyl)amino]pyridin-4-yl}benzamide

ZINC:

ZINC000098208275

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).