BioLiP

PDB

BioLiP

PDB CCD ID:

NGV

Number of entries in BioLiP:

Chemical formula:

C21 H14 O7

InChI:

InChI=1S/C21H14O7/c1-8-6-13(23)16-10(14(8)21(27)28-2)7-11-17(20(16)26)19(25)15-9(18(11)24)4-3-5-12(15)22/h3-5,7,22,26H,6H2,1-2H3

InChIKey:

QHNJNOBWURJIEK-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CC1=C(c2cc3c(c(c2C(=O)C1)O)C(=O)c4c(cccc4O)C3=O)C(=O)OC
ACDLabs 10.04	O=C1c4c(C(=O)c2c1cccc2O)c(O)c3c(C(=C(C)CC3=O)C(=O)OC)c4
CACTVS 3.341	COC(=O)C1=C(C)CC(=O)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3cc12

Name:

METHYL 5,7-DIHYDROXY-2-METHYL-4,6,11-TRIOXO-3,4,6,11-TETRAHYDROTETRACENE-1-CARBOXYLATE;
NOGALAVIKETONE

DrugBank:

DB04064

ZINC:

ZINC000012504118

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).