BioLiP

PDB

BioLiP

PDB CCD ID:

4Q9

Number of entries in BioLiP:

Chemical formula:

C25 H22 O6 S

InChI:

InChI=1S/C25H22O6S/c1-15-4-2-3-5-20(15)31-32(28,29)22-14-21-23(16-6-10-18(26)11-7-16)24(25(22)30-21)17-8-12-19(27)13-9-17/h2-13,21-22,25-27H,14H2,1H3/t21-,22+,25+/m0/s1

InChIKey:

SEZQLUKRSCXGSM-SGIRGMQISA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	Cc1ccccc1OS(=O)(=O)C2CC3C(=C(C2O3)c4ccc(cc4)O)c5ccc(cc5)O
CACTVS 3.385	Cc1ccccc1O[S](=O)(=O)[C@@H]2C[C@@H]3O[C@H]2C(=C3c4ccc(O)cc4)c5ccc(O)cc5
OpenEye OEToolkits 1.9.2	Cc1ccccc1OS(=O)(=O)[C@@H]2CC3C(=C([C@@H]2O3)c4ccc(cc4)O)c5ccc(cc5)O
ACDLabs 12.01	O=S(C3C4C(c1ccc(O)cc1)=C(c2ccc(O)cc2)C(C3)O4)(Oc5ccccc5C)=O
CACTVS 3.385	Cc1ccccc1O[S](=O)(=O)[CH]2C[CH]3O[CH]2C(=C3c4ccc(O)cc4)c5ccc(O)cc5

Name:

2-methylphenyl (1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate

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).