BioLiP

PDB

BioLiP

PDB CCD ID:

XKC

Number of entries in BioLiP:

Chemical formula:

C13 H17 N O6

InChI:

InChI=1S/C13H17NO6/c1-8-5-9(11(20-2)14-7-8)3-4-13(19,12(17)18)6-10(15)16/h5,7,19H,3-4,6H2,1-2H3,(H,15,16)(H,17,18)/t13-/m1/s1

InChIKey:

FGYMJXFSHBLHLW-CYBMUJFWSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1ncc(C)cc1CC[C](O)(CC(O)=O)C(O)=O
CACTVS 3.385	COc1ncc(C)cc1CC[C@@](O)(CC(O)=O)C(O)=O
ACDLabs 12.01	COc1ncc(C)cc1CCC(O)(CC(=O)O)C(=O)O
OpenEye OEToolkits 2.0.7	Cc1cc(c(nc1)OC)CC[C@@](CC(=O)O)(C(=O)O)O
OpenEye OEToolkits 2.0.7	Cc1cc(c(nc1)OC)CCC(CC(=O)O)(C(=O)O)O

Name:

(2R)-2-hydroxy-2-[2-(2-methoxy-5-methylpyridin-3-yl)ethyl]butanedioic acid

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).