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Summary Geometry Related PDB entries

OB1

Summary

Name:	(1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-N-phenyl-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide
Formula:	C24 H21 N O5 S
Formal charge:	0
Formula weight:	435.492 Da
Component type:	NON-POLYMER

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1c(O)ccc(c1)C3=C(c2ccc(O)cc2)C4OC3C(C4)S(Nc5ccccc5)(=O)=O
InChI	InChI	1.03	InChI=1S/C24H21NO5S/c26-18-10-6-15(7-11-18)22-20-14-21(31(28,29)25-17-4-2-1-3-5-17)24(30-20)23(22)16-8-12-19(27)13-9-16/h1-13,20-21,24-27H,14H2/t20-,21+,24+/m0/s1
InChIKey	InChI	1.03	HRIRAPQMJVLREA-YZUZCNPQSA-N
SMILES_CANONICAL	CACTVS	3.385	Oc1ccc(cc1)C2=C([C@@H]3O[C@H]2C[C@H]3[S](=O)(=O)Nc4ccccc4)c5ccc(O)cc5
SMILES	CACTVS	3.385	Oc1ccc(cc1)C2=C([CH]3O[CH]2C[CH]3[S](=O)(=O)Nc4ccccc4)c5ccc(O)cc5
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	c1ccc(cc1)NS(=O)(=O)[C@@H]2C[C@H]3C(=C([C@@H]2O3)c4ccc(cc4)O)c5ccc(cc5)O
SMILES	OpenEye OEToolkits	1.9.2	c1ccc(cc1)NS(=O)(=O)C2CC3C(=C(C2O3)c4ccc(cc4)O)c5ccc(cc5)O

223532

數據於2024-08-07公開中

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