SEQ2FUN

BioLiP

PDB CCD ID: S3B
Number of entries in BioLiP: 1
Chemical formula: C11 H12 O4
InChI: InChI=1S/C11H12O4/c1-3-9(12)15-10-7(2)5-4-6-8(10)11(13)14/h4-6H,3H2,1-2H3,(H,13,14)
InChIKey: NFOCQVCAZPKUKW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCC(=O)Oc1c(cccc1C(=O)O)C
CACTVS 3.341CCC(=O)Oc1c(C)cccc1C(O)=O
ACDLabs 10.04O=C(Oc1c(cccc1C)C(=O)O)CC
Name:3-methyl-2-(propanoyloxy)benzoic acid
ZINC: ZINC000058638932
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).