BioLiP

PDB

BioLiP

PDB CCD ID:

NRC

Number of entries in BioLiP:

Chemical formula:

C16 H15 Cl N2 O3

InChI:

InChI=1S/C16H15ClN2O3/c1-10-6-7-18-9-13(10)19-15(20)14(16(21)22-2)11-4-3-5-12(17)8-11/h3-9,14H,1-2H3,(H,19,20)/t14-/m1/s1

InChIKey:

LOFUGDOYUSJHEA-CQSZACIVSA-N

SMILES:

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

Name:

methyl (2R)-2-(3-chlorophenyl)-3-[(4-methylpyridin-3-yl)amino]-3-oxopropanoate

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).