BioLiP

PDB

BioLiP

PDB CCD ID:

OB9

Number of entries in BioLiP:

Chemical formula:

C26 H22 F3 N O5 S

InChI:

InChI=1S/C26H22F3NO5S/c27-26(28,29)15-30(18-4-2-1-3-5-18)36(33,34)22-14-21-23(16-6-10-19(31)11-7-16)24(25(22)35-21)17-8-12-20(32)13-9-17/h1-13,21-22,25,31-32H,14-15H2/t21-,22+,25+/m0/s1

InChIKey:

IKDGMHLBCBZLCS-SGIRGMQISA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	c1ccc(cc1)N(CC(F)(F)F)S(=O)(=O)[C@@H]2C[C@H]3C(=C([C@@H]2O3)c4ccc(cc4)O)c5ccc(cc5)O
CACTVS 3.385	Oc1ccc(cc1)C2=C([C@@H]3O[C@H]2C[C@H]3[S](=O)(=O)N(CC(F)(F)F)c4ccccc4)c5ccc(O)cc5
ACDLabs 12.01	c1c(O)ccc(c1)C3=C(c2ccc(cc2)O)C4CC(C3O4)S(N(CC(F)(F)F)c5ccccc5)(=O)=O
OpenEye OEToolkits 1.9.2	c1ccc(cc1)N(CC(F)(F)F)S(=O)(=O)C2CC3C(=C(C2O3)c4ccc(cc4)O)c5ccc(cc5)O
CACTVS 3.385	Oc1ccc(cc1)C2=C([CH]3O[CH]2C[CH]3[S](=O)(=O)N(CC(F)(F)F)c4ccccc4)c5ccc(O)cc5

Name:

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

ZINC:

ZINC000584905637

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).