SEQ2FUN

BioLiP

PDB CCD ID: 36M
Number of entries in BioLiP: 3
Chemical formula: C10 H12 O3
InChI: InChI=1S/C10H12O3/c1-2-7-13-10(12)8-3-5-9(11)6-4-8/h3-6,11H,2,7H2,1H3
InChIKey: QELSKZZBTMNZEB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CCCOC(=O)c1ccc(cc1)O
ACDLabs 12.01O=C(OCCC)c1ccc(O)cc1
CACTVS 3.385CCCOC(=O)c1ccc(O)cc1
Name:propyl 4-hydroxybenzoate
ChEMBL: CHEMBL194014
DrugBank: DB14177
ZINC: ZINC000001586788
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).