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Summary Geometry Related PDB entries

A1APZ

Summary

Name:	1'-{[5-chloro-1-(4,4,4-trifluorobutyl)-1H-1,3-benzimidazol-2-yl]methyl}-1-(methanesulfonyl)spiro[azetidine-3,3'-indol]-2'(1'H)-one
Formula:	C23 H22 Cl F3 N4 O3 S
Formal charge:	0
Formula weight:	526.959 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1'-{[5-chloro-1-(4,4,4-trifluorobutyl)-1H-1,3-benzimidazol-2-yl]methyl}-1-(methanesulfonyl)spiro[azetidine-3,3'-indol]-2'(1'H)-one
OpenEye OEToolkits	2.0.7	1'-[[5-chloranyl-1-[4,4,4-tris(fluoranyl)butyl]benzimidazol-2-yl]methyl]-1-methylsulfonyl-spiro[azetidine-3,3'-indole]-2'-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC(F)(F)CCCn1c2ccc(Cl)cc2nc1CN1c2ccccc2C2(CN(C2)S(C)(=O)=O)C1=O
InChI	InChI	1.06	InChI=1S/C23H22ClF3N4O3S/c1-35(33,34)29-13-22(14-29)16-5-2-3-6-18(16)31(21(22)32)12-20-28-17-11-15(24)7-8-19(17)30(20)10-4-9-23(25,26)27/h2-3,5-8,11H,4,9-10,12-14H2,1H3
InChIKey	InChI	1.06	FGAFKLPJKPDQGL-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	C[S](=O)(=O)N1CC2(C1)C(=O)N(Cc3nc4cc(Cl)ccc4n3CCCC(F)(F)F)c5ccccc25
SMILES	CACTVS	3.385	C[S](=O)(=O)N1CC2(C1)C(=O)N(Cc3nc4cc(Cl)ccc4n3CCCC(F)(F)F)c5ccccc25
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CS(=O)(=O)N1CC2(C1)c3ccccc3N(C2=O)Cc4nc5cc(ccc5n4CCCC(F)(F)F)Cl
SMILES	OpenEye OEToolkits	2.0.7	CS(=O)(=O)N1CC2(C1)c3ccccc3N(C2=O)Cc4nc5cc(ccc5n4CCCC(F)(F)F)Cl

227344

건을2024-11-13부터공개중

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