SEQ2FUN

BioLiP

PDB CCD ID: V2D
Number of entries in BioLiP: 2
Chemical formula: C15 H15 N O4
InChI: InChI=1S/C15H15NO4/c1-10-13(17)6-3-7-14(10)20-9-12-11(15(18)19-2)5-4-8-16-12/h3-8,17H,9H2,1-2H3
InChIKey: KGBJIZYSRFDDKC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Cc1c(cccc1OCc2ncccc2C(OC)=O)O
CACTVS 3.385COC(=O)c1cccnc1COc2cccc(O)c2C
OpenEye OEToolkits 2.0.7Cc1c(cccc1OCc2c(cccn2)C(=O)OC)O
Name:methyl 2-[(3-hydroxy-2-methylphenoxy)methyl]pyridine-3-carboxylate
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).