BioLiP

PDB

BioLiP

PDB CCD ID:

OT6

Number of entries in BioLiP:

Chemical formula:

C19 H21 Cl N4 O

InChI:

InChI=1S/C19H21ClN4O/c1-13-4-5-22-10-17(13)24-18(25)8-14-6-15(20)9-16(7-14)23-12-19(2,3)11-21/h4-7,9-10,23H,8,12H2,1-3H3,(H,24,25)

InChIKey:

UELOTNVORDVOMK-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1ccncc1NC(=O)Cc2cc(cc(c2)Cl)NCC(C)(C)C#N
ACDLabs 12.01	O=C(Nc1cnccc1C)Cc1cc(NCC(C)(C)C#N)cc(Cl)c1
CACTVS 3.385	Cc1ccncc1NC(=O)Cc2cc(Cl)cc(NCC(C)(C)C#N)c2

Name:

2-{3-chloro-5-[(2-cyano-2-methylpropyl)amino]phenyl}-N-(4-methylpyridin-3-yl)acetamide

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).