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BioLiP

PDB CCD ID: XKC
Number of entries in BioLiP: 4
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:
SoftwareSMILES
CACTVS 3.385COc1ncc(C)cc1CC[C](O)(CC(O)=O)C(O)=O
CACTVS 3.385COc1ncc(C)cc1CC[C@@](O)(CC(O)=O)C(O)=O
ACDLabs 12.01COc1ncc(C)cc1CCC(O)(CC(=O)O)C(=O)O
OpenEye OEToolkits 2.0.7Cc1cc(c(nc1)OC)CC[C@@](CC(=O)O)(C(=O)O)O
OpenEye OEToolkits 2.0.7Cc1cc(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, Peter L 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).

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