BioLiP

PDB

BioLiP

PDB CCD ID:

O1I

Number of entries in BioLiP:

Chemical formula:

C15 H15 Cl N2 O2

InChI:

InChI=1S/C15H15ClN2O2/c1-10-5-6-17-8-14(10)18-15(20)13(9-19)11-3-2-4-12(16)7-11/h2-8,13,19H,9H2,1H3,(H,18,20)/t13-/m1/s1

InChIKey:

YUJIYWCEKJSKBQ-CYBMUJFWSA-N

SMILES:

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

Name:

(2S)-2-(3-chlorophenyl)-3-hydroxy-N-(4-methylpyridin-3-yl)propanamide

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).