BioLiP

PDB

BioLiP

PDB CCD ID:

5FT

Number of entries in BioLiP:

Chemical formula:

C26 H24 O6 S2

InChI:

InChI=1S/C26H24O6S2/c1-15-12-17(8-10-20(15)27)24-22-14-23(34(30,31)32-19-6-4-3-5-7-19)26(33(22)29)25(24)18-9-11-21(28)16(2)13-18/h3-13,22-23,26-28H,14H2,1-2H3/t22-,23-,26+,33-/m0/s1

InChIKey:

INLLIOJSOIHTGX-SWLZIIEXSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1cc(ccc1O)C2=C([CH]3[CH](C[CH]2[S]3=O)[S](=O)(=O)Oc4ccccc4)c5ccc(O)c(C)c5
OpenEye OEToolkits 1.9.2	Cc1cc(ccc1O)C2=C([C@H]3[C@H](C[C@@H]2S3=O)S(=O)(=O)Oc4ccccc4)c5ccc(c(c5)C)O
ACDLabs 12.01	Cc1cc(ccc1O)C3=C(c2ccc(c(c2)C)O)C4S(C3CC4S(=O)(=O)Oc5ccccc5)=O
CACTVS 3.385	Cc1cc(ccc1O)C2=C([C@H]3[C@H](C[C@@H]2[S@@]3=O)[S](=O)(=O)Oc4ccccc4)c5ccc(O)c(C)c5
OpenEye OEToolkits 1.9.2	Cc1cc(ccc1O)C2=C(C3C(CC2S3=O)S(=O)(=O)Oc4ccccc4)c5ccc(c(c5)C)O

Name:

phenyl (1S,2S,4S,7S)-5,6-bis(4-hydroxy-3-methylphenyl)-7-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate 7-oxide

ZINC:

ZINC000084758526

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).