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Summary Geometry Related PDB entries

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Summary

Name:	5-amino-3,4-dimethyl-N-{[4-(trifluoromethanesulfonyl)phenyl]methyl}thieno[2,3-c]pyridazine-6-carboxamide
Formula:	C17 H15 F3 N4 O3 S2
Formal charge:	0
Formula weight:	444.451 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	5-amino-3,4-dimethyl-N-{[4-(trifluoromethanesulfonyl)phenyl]methyl}thieno[2,3-c]pyridazine-6-carboxamide
OpenEye OEToolkits	2.0.7	5-azanyl-3,4-dimethyl-~{N}-[[4-(trifluoromethylsulfonyl)phenyl]methyl]thieno[2,3-c]pyridazine-6-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC(F)(F)S(=O)(=O)c1ccc(cc1)CNC(=O)c1sc2nnc(C)c(C)c2c1N
InChI	InChI	1.03	InChI=1S/C17H15F3N4O3S2/c1-8-9(2)23-24-16-12(8)13(21)14(28-16)15(25)22-7-10-3-5-11(6-4-10)29(26,27)17(18,19)20/h3-6H,7,21H2,1-2H3,(H,22,25)
InChIKey	InChI	1.03	UDSFKIFLJPECRN-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1nnc2sc(c(N)c2c1C)C(=O)NCc3ccc(cc3)[S](=O)(=O)C(F)(F)F
SMILES	CACTVS	3.385	Cc1nnc2sc(c(N)c2c1C)C(=O)NCc3ccc(cc3)[S](=O)(=O)C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1c(nnc2c1c(c(s2)C(=O)NCc3ccc(cc3)S(=O)(=O)C(F)(F)F)N)C
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(nnc2c1c(c(s2)C(=O)NCc3ccc(cc3)S(=O)(=O)C(F)(F)F)N)C

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건을2024-07-10부터공개중

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