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Summary Geometry Related PDB entries

A1AHX

Summary

Name:	(1S,2R,4S)-N-(2-fluoro-2-methylpropyl)-5,6-bis(4-hydroxyphenyl)-N-(4-methoxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide
Formula:	C29 H30 F N O6 S
Formal charge:	0
Formula weight:	539.615 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(1S,2R,4S)-N-(2-fluoro-2-methylpropyl)-5,6-bis(4-hydroxyphenyl)-N-(4-methoxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide
OpenEye OEToolkits	2.0.7	(1~{S},2~{R},4~{S})-~{N}-(2-fluoranyl-2-methyl-propyl)-5,6-bis(4-hydroxyphenyl)-~{N}-(4-methoxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=S(=O)(C1CC2OC1C(=C2c1ccc(O)cc1)c1ccc(O)cc1)N(CC(C)(C)F)c1ccc(OC)cc1
InChI	InChI	1.06	InChI=1S/C29H30FNO6S/c1-29(2,30)17-31(20-8-14-23(36-3)15-9-20)38(34,35)25-16-24-26(18-4-10-21(32)11-5-18)27(28(25)37-24)19-6-12-22(33)13-7-19/h4-15,24-25,28,32-33H,16-17H2,1-3H3/t24-,25+,28+/m0/s1
InChIKey	InChI	1.06	MPFDWBAASSRQPT-BXTSTYNKSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(cc1)N(CC(C)(C)F)[S](=O)(=O)[C@@H]2C[C@@H]3O[C@H]2C(=C3c4ccc(O)cc4)c5ccc(O)cc5
SMILES	CACTVS	3.385	COc1ccc(cc1)N(CC(C)(C)F)[S](=O)(=O)[CH]2C[CH]3O[CH]2C(=C3c4ccc(O)cc4)c5ccc(O)cc5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)(CN(c1ccc(cc1)OC)S(=O)(=O)[C@@H]2C[C@H]3C(=C([C@@H]2O3)c4ccc(cc4)O)c5ccc(cc5)O)F
SMILES	OpenEye OEToolkits	2.0.7	CC(C)(CN(c1ccc(cc1)OC)S(=O)(=O)C2CC3C(=C(C2O3)c4ccc(cc4)O)c5ccc(cc5)O)F

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PDB entries from 2024-11-06

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