BioLiP

PDB

BioLiP

PDB CCD ID:

L6R

Number of entries in BioLiP:

Chemical formula:

C17 H19 Cl N2 O

InChI:

InChI=1S/C17H19ClN2O/c1-3-5-15(13-6-4-7-14(18)10-13)17(21)20-16-11-19-9-8-12(16)2/h4,6-11,15H,3,5H2,1-2H3,(H,20,21)/t15-/m1/s1

InChIKey:

QJMYJFPUHDEEBX-OAHLLOKOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCCC(c1cccc(c1)Cl)C(=O)Nc2cnccc2C
CACTVS 3.385	CCC[CH](C(=O)Nc1cnccc1C)c2cccc(Cl)c2
CACTVS 3.385	CCC[C@@H](C(=O)Nc1cnccc1C)c2cccc(Cl)c2
OpenEye OEToolkits 2.0.7	CCC[C@H](c1cccc(c1)Cl)C(=O)Nc2cnccc2C
ACDLabs 12.01	O=C(Nc1cnccc1C)C(CCC)c1cccc(Cl)c1

Name:

(2R)-2-(3-chlorophenyl)-N-(4-methylpyridin-3-yl)pentanamide

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).