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Summary Geometry Related PDB entries

IC2

Summary

Name:	5,5-dimethyl-1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione
Formula:	C20 H17 F3 N4 O2 S
Formal charge:	0
Formula weight:	434.435 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	5,5-dimethyl-1-(1~{H}-pyrrolo[2,3-b]pyridin-3-ylmethyl)-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C20H17F3N4O2S/c1-19(2)17(28)27(13-5-7-14(8-6-13)30-20(21,22)23)18(29)26(19)11-12-10-25-16-15(12)4-3-9-24-16/h3-10H,11H2,1-2H3,(H,24,25)
InChIKey	InChI	1.06	RLTCQGGOKJNJBI-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC1(C)N(Cc2c[nH]c3ncccc23)C(=O)N(C1=O)c4ccc(SC(F)(F)F)cc4
SMILES	CACTVS	3.385	CC1(C)N(Cc2c[nH]c3ncccc23)C(=O)N(C1=O)c4ccc(SC(F)(F)F)cc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC1(C(=O)N(C(=O)N1Cc2c[nH]c3c2cccn3)c4ccc(cc4)SC(F)(F)F)C
SMILES	OpenEye OEToolkits	2.0.7	CC1(C(=O)N(C(=O)N1Cc2c[nH]c3c2cccn3)c4ccc(cc4)SC(F)(F)F)C

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