BioLiP

PDB

BioLiP

PDB CCD ID:

KLR

Number of entries in BioLiP:

Chemical formula:

C20 H24 N4 O

InChI:

InChI=1S/C20H24N4O/c1-20(2,3)24-19(25)18(16-7-5-13-22-14-16)23-17-10-8-15(9-11-17)6-4-12-21/h5,7-11,13-14,18,23H,4,6H2,1-3H3,(H,24,25)/t18-/m0/s1

InChIKey:

OUPPHPJHMDQSCE-SFHVURJKSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)(C)NC(=O)C(c1cccnc1)Nc2ccc(cc2)CCC#N
CACTVS 3.385	CC(C)(C)NC(=O)[C@@H](Nc1ccc(CCC#N)cc1)c2cccnc2
OpenEye OEToolkits 2.0.7	CC(C)(C)NC(=O)[C@H](c1cccnc1)Nc2ccc(cc2)CCC#N
ACDLabs 12.01	CC(C)(C)NC(=O)C(Nc1ccc(CCC#N)cc1)c1cccnc1
CACTVS 3.385	CC(C)(C)NC(=O)[CH](Nc1ccc(CCC#N)cc1)c2cccnc2

Name:

(2S)-N-tert-butyl-2-[4-(2-cyanoethyl)anilino]-2-(pyridin-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).