BioLiP

PDB

BioLiP

PDB CCD ID:

DTC

Number of entries in BioLiP:

Chemical formula:

C19 H12 O6

InChI:

InChI=1S/C19H12O6/c20-16-10-5-1-3-7-14(10)24-18(22)12(16)9-13-17(21)11-6-2-4-8-15(11)25-19(13)23/h1-8,12-13H,9H2/t12-,13+

InChIKey:

HIZKPJUTKKJDGA-BETUJISGSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.2	c1ccc2c(c1)C(=O)C(C(=O)O2)CC3C(=O)c4ccccc4OC3=O
CACTVS 3.370	O=C1Oc2ccccc2C(=O)[CH]1C[CH]3C(=O)Oc4ccccc4C3=O
CACTVS 3.370	O=C1Oc2ccccc2C(=O)[C@H]1C[C@@H]3C(=O)Oc4ccccc4C3=O
ACDLabs 12.01	O=C1c4ccccc4OC(=O)C1CC2C(=O)c3c(OC2=O)cccc3

Name:

BISHYDROXY[2H-1-BENZOPYRAN-2-ONE,1,2-BENZOPYRONE];
DICOUMAROL

DrugBank:

DB04392

ZINC:

ZINC000012504328

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).