BioLiP

PDB

BioLiP

PDB CCD ID:

KUU

Number of entries in BioLiP:

Chemical formula:

C17 H19 Cl N2 O

InChI:

InChI=1S/C17H19ClN2O/c1-11(2)16(13-5-4-6-14(18)9-13)17(21)20-15-10-19-8-7-12(15)3/h4-11,16H,1-3H3,(H,20,21)/t16-/m1/s1

InChIKey:

AIEXTLCJBMNDNF-MRXNPFEDSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1ccncc1NC(=O)[C@@H](c2cccc(c2)Cl)C(C)C
CACTVS 3.385	CC(C)[CH](C(=O)Nc1cnccc1C)c2cccc(Cl)c2
OpenEye OEToolkits 2.0.7	Cc1ccncc1NC(=O)C(c2cccc(c2)Cl)C(C)C
ACDLabs 12.01	O=C(Nc1cnccc1C)C(c1cccc(Cl)c1)C(C)C
CACTVS 3.385	CC(C)[C@@H](C(=O)Nc1cnccc1C)c2cccc(Cl)c2

Name:

(2R)-2-(3-chlorophenyl)-3-methyl-N-(4-methylpyridin-3-yl)butanamide

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).