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Summary Geometry Related PDB entries

OBT

Summary

Name:	(1S,2R,4S)-N-(4-chlorophenyl)-5,6-bis(4-hydroxyphenyl)-N-(2,2,2-trifluoroethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide
Formula:	C26 H21 Cl F3 N O5 S
Formal charge:	0
Formula weight:	551.962 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(1S,2R,4S)-N-(4-chlorophenyl)-5,6-bis(4-hydroxyphenyl)-N-(2,2,2-trifluoroethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide
OpenEye OEToolkits	1.9.2	(1S,4S,5R)-N-(4-chlorophenyl)-2,3-bis(4-hydroxyphenyl)-N-[2,2,2-tris(fluoranyl)ethyl]-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(cc2)O)C4CC(C3O4)S(N(CC(F)(F)F)c5ccc(cc5)Cl)(=O)=O
InChI	InChI	1.03	InChI=1S/C26H21ClF3NO5S/c27-17-5-7-18(8-6-17)31(14-26(28,29)30)37(34,35)22-13-21-23(15-1-9-19(32)10-2-15)24(25(22)36-21)16-3-11-20(33)12-4-16/h1-12,21-22,25,32-33H,13-14H2/t21-,22+,25+/m0/s1
InChIKey	InChI	1.03	IMJVXTIQVJFSBH-SGIRGMQISA-N
SMILES_CANONICAL	CACTVS	3.385	Oc1ccc(cc1)C2=C([C@@H]3O[C@H]2C[C@H]3[S](=O)(=O)N(CC(F)(F)F)c4ccc(Cl)cc4)c5ccc(O)cc5
SMILES	CACTVS	3.385	Oc1ccc(cc1)C2=C([CH]3O[CH]2C[CH]3[S](=O)(=O)N(CC(F)(F)F)c4ccc(Cl)cc4)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)N(CC(F)(F)F)c4ccc(cc4)Cl)c5ccc(cc5)O)O
SMILES	OpenEye OEToolkits	1.9.2	c1cc(ccc1C2=C(C3C(CC2O3)S(=O)(=O)N(CC(F)(F)F)c4ccc(cc4)Cl)c5ccc(cc5)O)O

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数据于2024-09-11公开中

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