BioLiP

PDB

BioLiP

PDB CCD ID:

OB5

Number of entries in BioLiP:

Chemical formula:

C27 H27 N O6 S

InChI:

InChI=1S/C27H27NO6S/c1-3-28(19-8-14-22(33-2)15-9-19)35(31,32)24-16-23-25(17-4-10-20(29)11-5-17)26(27(24)34-23)18-6-12-21(30)13-7-18/h4-15,23-24,27,29-30H,3,16H2,1-2H3/t23-,24+,27+/m1/s1

InChIKey:

DGXXRQNAGODTPD-DXBVXKBHSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCN(c1ccc(OC)cc1)[S](=O)(=O)[CH]2C[CH]3O[CH]2C(=C3c4ccc(O)cc4)c5ccc(O)cc5
OpenEye OEToolkits 1.9.2	CCN(c1ccc(cc1)OC)S(=O)(=O)[C@H]2C[C@@H]3C(=C([C@H]2O3)c4ccc(cc4)O)c5ccc(cc5)O
CACTVS 3.385	CCN(c1ccc(OC)cc1)[S](=O)(=O)[C@H]2C[C@H]3O[C@@H]2C(=C3c4ccc(O)cc4)c5ccc(O)cc5
ACDLabs 12.01	c5c(ccc(C=1C3CC(C(C=1c2ccc(cc2)O)O3)S(=O)(N(c4ccc(cc4)OC)CC)=O)c5)O
OpenEye OEToolkits 1.9.2	CCN(c1ccc(cc1)OC)S(=O)(=O)C2CC3C(=C(C2O3)c4ccc(cc4)O)c5ccc(cc5)O

Name:

(1R,2S,4R)-N-ethyl-5,6-bis(4-hydroxyphenyl)-N-(4-methoxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide

ZINC:

ZINC000205575595

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).