SEQ2FUN

BioLiP

PDB CCD ID: JNM
Number of entries in BioLiP: 1
Chemical formula: C11 H14 O3
InChI: InChI=1S/C11H14O3/c1-3-4-8-5-6-9(13)10(7(2)12)11(8)14/h5-6,13-14H,3-4H2,1-2H3
InChIKey: NMAPMZGVYBPUKX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCCc1ccc(c(c1O)C(=O)C)O
ACDLabs 12.01C(=O)(C)c1c(O)c(CCC)ccc1O
CACTVS 3.385CCCc1ccc(O)c(C(C)=O)c1O
Name:1-(2,6-dihydroxy-3-propylphenyl)ethan-1-one
ChEMBL: CHEMBL3274344
ZINC: ZINC000000157848
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).