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Summary Geometry Related PDB entries

7FO

Summary

Name:	4-iodophenyl (1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate
Formula:	C24 H19 I O6 S
Formal charge:	0
Formula weight:	562.374 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-iodophenyl (1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate
OpenEye OEToolkits	2.0.6	(4-iodophenyl) (1~{S},2~{R},4~{S})-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C2(=C(c1ccc(O)cc1)C3C(CC2O3)S(Oc4ccc(I)cc4)(=O)=O)c5ccc(cc5)O
InChI	InChI	1.03	InChI=1S/C24H19IO6S/c25-16-5-11-19(12-6-16)31-32(28,29)21-13-20-22(14-1-7-17(26)8-2-14)23(24(21)30-20)15-3-9-18(27)10-4-15/h1-12,20-21,24,26-27H,13H2/t20-,21+,24+/m0/s1
InChIKey	InChI	1.03	FWEJGVBPHYGBQX-YZUZCNPQSA-N
SMILES_CANONICAL	CACTVS	3.385	Oc1ccc(cc1)C2=C([C@@H]3O[C@H]2C[C@H]3[S](=O)(=O)Oc4ccc(I)cc4)c5ccc(O)cc5
SMILES	CACTVS	3.385	Oc1ccc(cc1)C2=C([CH]3O[CH]2C[CH]3[S](=O)(=O)Oc4ccc(I)cc4)c5ccc(O)cc5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1cc(ccc1C2=C([C@H]3[C@@H](C[C@@H]2O3)S(=O)(=O)Oc4ccc(cc4)I)c5ccc(cc5)O)O
SMILES	OpenEye OEToolkits	2.0.6	c1cc(ccc1C2=C(C3C(CC2O3)S(=O)(=O)Oc4ccc(cc4)I)c5ccc(cc5)O)O

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PDB entries from 2026-02-04

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