SEQ2FUN

BioLiP

PDB CCD ID: VXX
Number of entries in BioLiP: 3
Chemical formula: C9 H10 O4
InChI: InChI=1S/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3
InChIKey: BVWTXUYLKBHMOX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(OC)c1cc(OC)c(O)cc1
CACTVS 3.341COC(=O)c1ccc(O)c(OC)c1
OpenEye OEToolkits 1.5.0COc1cc(ccc1O)C(=O)OC
Name:METHYL VANILLATE
ChEMBL: CHEMBL486214
DrugBank: DB08711
ZINC: ZINC000000388238
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).