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Summary Geometry Related PDB entries

4Q9

Summary

Name:	2-methylphenyl (1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate
Formula:	C25 H22 O6 S
Formal charge:	0
Formula weight:	450.504 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-methylphenyl (1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate
OpenEye OEToolkits	1.9.2	(2-methylphenyl) (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	O=S(C3C4C(c1ccc(O)cc1)=C(c2ccc(O)cc2)C(C3)O4)(Oc5ccccc5C)=O
InChI	InChI	1.03	InChI=1S/C25H22O6S/c1-15-4-2-3-5-20(15)31-32(28,29)22-14-21-23(16-6-10-18(26)11-7-16)24(25(22)30-21)17-8-12-19(27)13-9-17/h2-13,21-22,25-27H,14H2,1H3/t21-,22+,25+/m0/s1
InChIKey	InChI	1.03	SEZQLUKRSCXGSM-SGIRGMQISA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1ccccc1O[S](=O)(=O)[C@@H]2C[C@@H]3O[C@H]2C(=C3c4ccc(O)cc4)c5ccc(O)cc5
SMILES	CACTVS	3.385	Cc1ccccc1O[S](=O)(=O)[CH]2C[CH]3O[CH]2C(=C3c4ccc(O)cc4)c5ccc(O)cc5
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	Cc1ccccc1OS(=O)(=O)[C@@H]2CC3C(=C([C@@H]2O3)c4ccc(cc4)O)c5ccc(cc5)O
SMILES	OpenEye OEToolkits	1.9.2	Cc1ccccc1OS(=O)(=O)C2CC3C(=C(C2O3)c4ccc(cc4)O)c5ccc(cc5)O

223166

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