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BioLiP

PDB CCD ID: HJJ
Number of entries in BioLiP: 4
Chemical formula: C21 H22 O4
InChI: InChI=1S/C21H22O4/c1-14(2)5-4-6-15(3)9-11-24-21-16-7-8-20(22)25-19(16)13-18-17(21)10-12-23-18/h5,7-10,12-13H,4,6,11H2,1-3H3/b15-9+
InChIKey: DBMJZOMNXBSRED-OQLLNIDSSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(=CCCC(=CCOc1c2ccoc2cc3c1C=CC(=O)O3)C)C
OpenEye OEToolkits 2.0.6CC(=CCC/C(=C/COc1c2ccoc2cc3c1C=CC(=O)O3)/C)C
CACTVS 3.385CC(C)=CCCC(/C)=C/COc1c2ccoc2cc3OC(=O)C=Cc13
ACDLabs 12.01c1(c3c(cc2OC(C=Cc12)=O)occ3)OC\C=C(/C)CC/C=C(\C)C
CACTVS 3.385CC(C)=CCCC(C)=CCOc1c2ccoc2cc3OC(=O)C=Cc13
Name:4-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-7H-furo[3,2-g][1]benzopyran-7-one
ChEMBL: CHEMBL1078442
ZINC: ZINC000001658570
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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