BioLiP

PDB

BioLiP

PDB CCD ID:

RH4

Number of entries in BioLiP:

Chemical formula:

C13 H13 N O3

InChI:

InChI=1S/C13H13NO3/c1-16-13(15)12(9-11-3-2-8-17-11)10-4-6-14-7-5-10/h2-8,12H,9H2,1H3/t12-/m1/s1

InChIKey:

DTRVWRJNHJVAQQ-GFCCVEGCSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	COC(=O)C(Cc1ccco1)c2ccncc2
OpenEye OEToolkits 2.0.6	COC(=O)[C@H](Cc1ccco1)c2ccncc2
CACTVS 3.385	COC(=O)[CH](Cc1occc1)c2ccncc2
CACTVS 3.385	COC(=O)[C@H](Cc1occc1)c2ccncc2
ACDLabs 12.01	c2(CC(c1ccncc1)C(OC)=O)ccco2

Name:

methyl (2R)-3-(furan-2-yl)-2-(pyridin-4-yl)propanoate

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).