BioLiP

PDB

BioLiP

PDB CCD ID:

RHV

Number of entries in BioLiP:

Chemical formula:

C13 H18 N2 O3

InChI:

InChI=1S/C13H18N2O3/c1-4-18-12(16)8-15-13(17)10(3)11-7-9(2)5-6-14-11/h5-7,10H,4,8H2,1-3H3,(H,15,17)/t10-/m1/s1

InChIKey:

KSDRXGUQEISVKG-SNVBAGLBSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCOC(=O)CNC(=O)[CH](C)c1cc(C)ccn1
OpenEye OEToolkits 2.0.6	CCOC(=O)CNC(=O)C(C)c1cc(ccn1)C
ACDLabs 12.01	C(C(NCC(OCC)=O)=O)(C)c1cc(C)ccn1
OpenEye OEToolkits 2.0.6	CCOC(=O)CNC(=O)[C@H](C)c1cc(ccn1)C
CACTVS 3.385	CCOC(=O)CNC(=O)[C@H](C)c1cc(C)ccn1

Name:

ethyl N-[(2R)-2-(4-methylpyridin-2-yl)propanoyl]glycinate

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).