BioLiP

PDB

BioLiP

PDB CCD ID:

HZ3

Number of entries in BioLiP:

Chemical formula:

C22 H18 O7

InChI:

InChI=1S/C22H18O7/c1-27-21(25)17-18(22(26)28-2)20-16(12-5-9-14(24)10-6-12)15(19(17)29-20)11-3-7-13(23)8-4-11/h3-10,19-20,23-24H,1-2H3/t19-,20+

InChIKey:

CRLQCBACIMUGDZ-BGYRXZFFSA-N

SMILES:

Software	SMILES
CACTVS 3.341	COC(=O)C1=C([CH]2O[CH]1C(=C2c3ccc(O)cc3)c4ccc(O)cc4)C(=O)OC
CACTVS 3.341	COC(=O)C1=C([C@H]2O[C@@H]1C(=C2c3ccc(O)cc3)c4ccc(O)cc4)C(=O)OC
OpenEye OEToolkits 1.5.0	COC(=O)C1=C([C@@H]2C(=C([C@H]1O2)c3ccc(cc3)O)c4ccc(cc4)O)C(=O)OC
OpenEye OEToolkits 1.5.0	COC(=O)C1=C(C2C(=C(C1O2)c3ccc(cc3)O)c4ccc(cc4)O)C(=O)OC
ACDLabs 10.04	O=C(OC)C4=C(C(=O)OC)C2OC4C(=C2c1ccc(O)cc1)c3ccc(O)cc3

Name:

dimethyl (1R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate

ChEMBL:

CHEMBL1213270

DrugBank:

DB07932

ZINC:

ZINC000016052474

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).