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Summary Geometry Related PDB entries

OBH

Summary

Name:	cyclohexa-2,5-dien-1-yl (1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate
Formula:	C24 H22 O6 S
Formal charge:	0
Formula weight:	438.493 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	cyclohexa-2,5-dien-1-yl (1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate
OpenEye OEToolkits	1.9.2	cyclohexa-2,5-dien-1-yl (1S,4S,5R)-2,3-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-2-ene-5-sulfonate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1cc(O)ccc1C3=C(c2ccc(O)cc2)C4OC3CC4S(=O)(=O)OC5C=CCC=C5
InChI	InChI	1.03	InChI=1S/C24H22O6S/c25-17-10-6-15(7-11-17)22-20-14-21(31(27,28)30-19-4-2-1-3-5-19)24(29-20)23(22)16-8-12-18(26)13-9-16/h2-13,19-21,24-26H,1,14H2/t20-,21+,24+/m0/s1
InChIKey	InChI	1.03	BDNHEHZCMDJALX-YZUZCNPQSA-N
SMILES_CANONICAL	CACTVS	3.385	Oc1ccc(cc1)C2=C([C@@H]3O[C@H]2C[C@H]3[S](=O)(=O)OC4C=CCC=C4)c5ccc(O)cc5
SMILES	CACTVS	3.385	Oc1ccc(cc1)C2=C([CH]3O[CH]2C[CH]3[S](=O)(=O)OC4C=CCC=C4)c5ccc(O)cc5
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	c1cc(ccc1C2=C([C@H]3[C@@H](C[C@@H]2O3)S(=O)(=O)OC4C=CCC=C4)c5ccc(cc5)O)O
SMILES	OpenEye OEToolkits	1.9.2	c1cc(ccc1C2=C(C3C(CC2O3)S(=O)(=O)OC4C=CCC=C4)c5ccc(cc5)O)O

222624

数据于2024-07-17公开中

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