BioLiP

PDB

BioLiP

PDB CCD ID:

E3U

Number of entries in BioLiP:

Chemical formula:

C16 H12 O6

InChI:

InChI=1S/C16H12O6/c17-10-2-1-8-13-9-4-12(19)11(18)3-7(9)5-16(13,21)6-22-15(8)14(10)20/h1-4,17,19-21H,5-6H2/t16-/m0/s1

InChIKey:

HLUCICHZHWJHLL-INIZCTEOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(c(c2c1C3=C4C=C(C(=O)C=C4C[C@@]3(CO2)O)O)O)O
OpenEye OEToolkits 2.0.7	c1cc(c(c2c1C3=C4C=C(C(=O)C=C4CC3(CO2)O)O)O)O
CACTVS 3.385	Oc1ccc2c(OC[C@@]3(O)CC4=CC(=O)C(=CC4=C23)O)c1O
CACTVS 3.385	Oc1ccc2c(OC[C]3(O)CC4=CC(=O)C(=CC4=C23)O)c1O

Name:

(6aR)-3,4,6a,10-tetrakis(oxidanyl)-6,7-dihydroindeno[2,1-c]chromen-9-one

ChEMBL:

CHEMBL4778479

ZINC:

ZINC000018190318

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).