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Summary Geometry Related PDB entries

B6L

Summary

Name:	2-[4-(ethylsulfonyl)phenyl]-N-[2'-fluoro-4'-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)[1,1'-biphenyl]-4-yl]acetamide
Formula:	C25 H20 F7 N O4 S
Formal charge:	0
Formula weight:	563.484 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-[4-(ethylsulfonyl)phenyl]-N-[2'-fluoro-4'-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)[1,1'-biphenyl]-4-yl]acetamide
OpenEye OEToolkits	2.0.6	2-(4-ethylsulfonylphenyl)-~{N}-[4-[2-fluoranyl-4-[1,1,1,3,3,3-hexakis(fluoranyl)-2-oxidanyl-propan-2-yl]phenyl]phenyl]ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1cc(S(CC)(=O)=O)ccc1CC(Nc2ccc(cc2)c3c(F)cc(cc3)C(C(F)(F)F)(C(F)(F)F)O)=O
InChI	InChI	1.03	InChI=1S/C25H20F7NO4S/c1-2-38(36,37)19-10-3-15(4-11-19)13-22(34)33-18-8-5-16(6-9-18)20-12-7-17(14-21(20)26)23(35,24(27,28)29)25(30,31)32/h3-12,14,35H,2,13H2,1H3,(H,33,34)
InChIKey	InChI	1.03	AUIAOCHKUNGZHV-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC[S](=O)(=O)c1ccc(CC(=O)Nc2ccc(cc2)c3ccc(cc3F)C(O)(C(F)(F)F)C(F)(F)F)cc1
SMILES	CACTVS	3.385	CC[S](=O)(=O)c1ccc(CC(=O)Nc2ccc(cc2)c3ccc(cc3F)C(O)(C(F)(F)F)C(F)(F)F)cc1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CCS(=O)(=O)c1ccc(cc1)CC(=O)Nc2ccc(cc2)c3ccc(cc3F)C(C(F)(F)F)(C(F)(F)F)O
SMILES	OpenEye OEToolkits	2.0.6	CCS(=O)(=O)c1ccc(cc1)CC(=O)Nc2ccc(cc2)c3ccc(cc3F)C(C(F)(F)F)(C(F)(F)F)O

223532

数据于2024-08-07公开中

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