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BioLiP

PDB CCD ID: DTC
Number of entries in BioLiP: 26
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:
SoftwareSMILES
OpenEye OEToolkits 1.7.2c1ccc2c(c1)C(=O)C(C(=O)O2)CC3C(=O)c4ccccc4OC3=O
CACTVS 3.370O=C1Oc2ccccc2C(=O)[CH]1C[CH]3C(=O)Oc4ccccc4C3=O
CACTVS 3.370O=C1Oc2ccccc2C(=O)[C@H]1C[C@@H]3C(=O)Oc4ccccc4C3=O
ACDLabs 12.01O=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, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • 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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