SEQ2FUN

BioLiP

PDB CCD ID: M3S
Number of entries in BioLiP: 1
Chemical formula: C10 H10 O4
InChI: InChI=1S/C10H10O4/c1-6-4-3-5-8(10(12)13)9(6)14-7(2)11/h3-5H,1-2H3,(H,12,13)
InChIKey: XRBMKGUDDJPAMH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CC(=O)Oc1c(C)cccc1C(O)=O
OpenEye OEToolkits 1.5.0Cc1cccc(c1OC(=O)C)C(=O)O
ACDLabs 10.04O=C(Oc1c(cccc1C)C(=O)O)C
Name:2-(acetyloxy)-3-methylbenzoic acid
ChEMBL: CHEMBL1234172
ZINC: ZINC000000001221
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).