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Summary Geometry Related PDB entries

EQF

Summary

Name:	(3~{R},4~{S})-1-[[6-chloranyl-5-(trifluoromethyl)pyridin-2-yl]amino]-3,4-dimethyl-pyrrolidine-2,5-dione
Formula:	C12 H11 Cl F3 N3 O2
Formal charge:	0
Formula weight:	321.683 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	(3~{R},4~{S})-1-[[6-chloranyl-5-(trifluoromethyl)pyridin-2-yl]amino]-3,4-dimethyl-pyrrolidine-2,5-dione

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C12H11ClF3N3O2/c1-5-6(2)11(21)19(10(5)20)18-8-4-3-7(9(13)17-8)12(14,15)16/h3-6H,1-2H3,(H,17,18)/t5-,6+
InChIKey	InChI	1.03	VNVYEXPACGNQBD-OLQVQODUSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@H]1[C@@H](C)C(=O)N(Nc2ccc(c(Cl)n2)C(F)(F)F)C1=O
SMILES	CACTVS	3.385	C[CH]1[CH](C)C(=O)N(Nc2ccc(c(Cl)n2)C(F)(F)F)C1=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@@H]1[C@@H](C(=O)N(C1=O)Nc2ccc(c(n2)Cl)C(F)(F)F)C
SMILES	OpenEye OEToolkits	2.0.7	CC1C(C(=O)N(C1=O)Nc2ccc(c(n2)Cl)C(F)(F)F)C

223790

건을2024-08-14부터공개중

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