BioLiP

PDB

BioLiP

PDB CCD ID:

113

Number of entries in BioLiP:

Chemical formula:

C15 H14 O8

InChI:

InChI=1S/C15H14O8/c1-5-3-7-10(15(21-2)22-5)13(18)9-8(23-7)4-6(16)12(17)11(9)14(19)20/h4-5,15-17H,3H2,1-2H3,(H,19,20)/t5-,15+/m0/s1

InChIKey:

RSFJMLCZHPZXCW-AANKLQPISA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	C[C@H]1CC2=C([C@@H](O1)OC)C(=O)c3c(cc(c(c3C(=O)O)O)O)O2
OpenEye OEToolkits 1.5.0	CC1CC2=C(C(O1)OC)C(=O)c3c(cc(c(c3C(=O)O)O)O)O2
CACTVS 3.341	CO[CH]1O[CH](C)CC2=C1C(=O)c3c(O2)cc(O)c(O)c3C(O)=O
CACTVS 3.341	CO[C@@H]1O[C@@H](C)CC2=C1C(=O)c3c(O2)cc(O)c(O)c3C(O)=O
ACDLabs 10.04	O=C(O)c2c1C(=O)C3=C(Oc1cc(O)c2O)CC(OC3OC)C

Name:

7,8-DIHYDROXY-1-METHOXY-3-METHYL-10-OXO-4,10-DIHYDRO-1H,3H-PYRANO[4,3-B]CHROMENE-9-CARBOXYLIC ACID

DrugBank:

DB02593

ZINC:

ZINC000003973878

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).