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Summary Geometry Related PDB entries

OB3

Summary

Name:	(1S,2R,4S)-N-(2-chlorophenyl)-5,6-bis(4-hydroxyphenyl)-N-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide
Formula:	C25 H22 Cl N O5 S
Formal charge:	0
Formula weight:	483.964 Da
Component type:	NON-POLYMER

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1cc(ccc1O)C2=C(C3CC(C2O3)S(=O)(N(C)c4c(Cl)cccc4)=O)c5ccc(cc5)O
InChI	InChI	1.03	InChI=1S/C25H22ClNO5S/c1-27(20-5-3-2-4-19(20)26)33(30,31)22-14-21-23(15-6-10-17(28)11-7-15)24(25(22)32-21)16-8-12-18(29)13-9-16/h2-13,21-22,25,28-29H,14H2,1H3/t21-,22+,25+/m0/s1
InChIKey	InChI	1.03	UOCUJSGNIGCJMB-SGIRGMQISA-N
SMILES_CANONICAL	CACTVS	3.385	CN(c1ccccc1Cl)[S](=O)(=O)[C@@H]2C[C@@H]3O[C@H]2C(=C3c4ccc(O)cc4)c5ccc(O)cc5
SMILES	CACTVS	3.385	CN(c1ccccc1Cl)[S](=O)(=O)[CH]2C[CH]3O[CH]2C(=C3c4ccc(O)cc4)c5ccc(O)cc5
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	CN(c1ccccc1Cl)S(=O)(=O)[C@@H]2C[C@H]3C(=C([C@@H]2O3)c4ccc(cc4)O)c5ccc(cc5)O
SMILES	OpenEye OEToolkits	1.9.2	CN(c1ccccc1Cl)S(=O)(=O)C2CC3C(=C(C2O3)c4ccc(cc4)O)c5ccc(cc5)O

223532

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