SEQ2FUN

BioLiP

PDB CCD ID: JNP
Number of entries in BioLiP: 1
Chemical formula: C11 H12 O3
InChI: InChI=1S/C11H12O3/c1-11(2)6-9(13)8-4-3-7(12)5-10(8)14-11/h3-5,12H,6H2,1-2H3
InChIKey: PHEWNYMTGPOCOP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC1(CC(=O)c2ccc(cc2O1)O)C
ACDLabs 12.01c2(O)cc1OC(C)(C)CC(c1cc2)=O
CACTVS 3.385CC1(C)CC(=O)c2ccc(O)cc2O1
Name:7-hydroxy-2,2-dimethyl-2,3-dihydro-4H-1-benzopyran-4-one
ChEMBL: CHEMBL1413378
ZINC: ZINC000004092716
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).