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Summary Geometry Related PDB entries

5FY

Summary

Name:	4-hydroxyphenyl (1S,2S,4S,7S)-5,6-bis(4-hydroxy-2-methylphenyl)-7-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate 7-oxide
Formula:	C26 H24 O7 S2
Formal charge:	0
Formula weight:	512.595 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-hydroxyphenyl (1S,2S,4S,7S)-5,6-bis(4-hydroxy-2-methylphenyl)-7-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate 7-oxide
OpenEye OEToolkits	1.9.2	(4-hydroxyphenyl) (1S,4S,5S)-2,3-bis(2-methyl-4-oxidanyl-phenyl)-7-oxidanylidene-7$l^{4}-thiabicyclo[2.2.1]hept-2-ene-5-sulfonate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Cc1cc(O)ccc1C3=C(c2c(cc(cc2)O)C)C4S(C3CC4S(=O)(=O)Oc5ccc(O)cc5)=O
InChI	InChI	1.03	InChI=1S/C26H24O7S2/c1-14-11-17(28)5-9-20(14)24-22-13-23(35(31,32)33-19-7-3-16(27)4-8-19)26(34(22)30)25(24)21-10-6-18(29)12-15(21)2/h3-12,22-23,26-29H,13H2,1-2H3/t22-,23-,26+,34-/m0/s1
InChIKey	InChI	1.03	OPCKKNFHHLJWEA-OWYAIFFKSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cc(O)ccc1C2=C([C@H]3[C@H](C[C@@H]2[S@@]3=O)[S](=O)(=O)Oc4ccc(O)cc4)c5ccc(O)cc5C
SMILES	CACTVS	3.385	Cc1cc(O)ccc1C2=C([CH]3[CH](C[CH]2[S]3=O)[S](=O)(=O)Oc4ccc(O)cc4)c5ccc(O)cc5C
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	Cc1cc(ccc1C2=C([C@H]3[C@H](C[C@@H]2S3=O)S(=O)(=O)Oc4ccc(cc4)O)c5ccc(cc5C)O)O
SMILES	OpenEye OEToolkits	1.9.2	Cc1cc(ccc1C2=C(C3C(CC2S3=O)S(=O)(=O)Oc4ccc(cc4)O)c5ccc(cc5C)O)O

223790

数据于2024-08-14公开中

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