SEQ2FUN

BioLiP

PDB CCD ID: I2E
Number of entries in BioLiP: 6
Chemical formula: C10 H10 O4
InChI: InChI=1S/C10H10O4/c11-10(12)4-2-7-1-3-8-9(5-7)14-6-13-8/h1,3,5H,2,4,6H2,(H,11,12)
InChIKey: UIYJGLLTSVRSBM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)CCc1ccc2OCOc2c1
OpenEye OEToolkits 1.9.2c1cc2c(cc1CCC(=O)O)OCO2
ACDLabs 12.01O=C(O)CCc1ccc2OCOc2c1
Name:3-(1,3-benzodioxol-5-yl)propanoic acid
ZINC: ZINC000000031306
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).