SEQ2FUN

BioLiP

PDB CCD ID: 6L3
Number of entries in BioLiP: 0
Chemical formula: C11 H14 O2
InChI: InChI=1S/C11H14O2/c1-7-5-8(2)10(9(3)6-7)11(12)13-4/h5-6H,1-4H3
InChIKey: PXLABDTXHJPRRH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COC(=O)c1c(C)cc(C)cc1C
ACDLabs 12.01Cc1c(c(cc(c1)C)C)C(=O)OC
OpenEye OEToolkits 1.7.6Cc1cc(c(c(c1)C)C(=O)OC)C
Name:methyl 2,4,6-trimethylbenzoate
ZINC: ZINC000000391262
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).