BioLiP

PDB

BioLiP

PDB CCD ID:

MWS

Number of entries in BioLiP:

Chemical formula:

C21 H24 O6

InChI:

InChI=1S/C21H24O6/c1-13(4-6-18(22)21(2,3)24)8-10-26-20-14-5-7-19(23)27-17(14)12-16-15(20)9-11-25-16/h5,7-9,11-12,18,22,24H,4,6,10H2,1-3H3/b13-8-/t18-/m0/s1

InChIKey:

IXZUPBUEKFXTSD-ZHJQRIIBSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	[C@H](COc2c1c(OC(C=C1)=O)cc3c2cco3)=C(C)CCC(C(C)(C)O)O
CACTVS 3.385	C\C(CC[C@H](O)C(C)(C)O)=C\COc1c2ccoc2cc3OC(=O)C=Cc13
OpenEye OEToolkits 2.0.7	CC(=CCOc1c2ccoc2cc3c1C=CC(=O)O3)CCC(C(C)(C)O)O
OpenEye OEToolkits 2.0.7	C/C(=C/COc1c2ccoc2cc3c1C=CC(=O)O3)/CC[C@@H](C(C)(C)O)O
CACTVS 3.385	CC(CC[CH](O)C(C)(C)O)=CCOc1c2ccoc2cc3OC(=O)C=Cc13

Name:

4-{[(2Z,6S)-6,7-dihydroxy-3,7-dimethyloct-2-en-1-yl]oxy}-7H-furo[3,2-g][1]benzopyran-7-one

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).