BioLiP

PDB

BioLiP

PDB CCD ID:

SQV

Number of entries in BioLiP:

Chemical formula:

C10 H13 N O3

InChI:

InChI=1S/C10H13NO3/c1-7(10(12)14-3)9-6-8(13-2)4-5-11-9/h4-7H,1-3H3/t7-/m0/s1

InChIKey:

NUOQXTNQXZUJEZ-ZETCQYMHSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COC(=O)[CH](C)c1cc(OC)ccn1
OpenEye OEToolkits 2.0.6	CC(c1cc(ccn1)OC)C(=O)OC
OpenEye OEToolkits 2.0.6	C[C@@H](c1cc(ccn1)OC)C(=O)OC
CACTVS 3.385	COC(=O)[C@@H](C)c1cc(OC)ccn1

Name:

methyl (2~{S})-2-(4-methoxypyridin-2-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).