Chemical Components in the PDB

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IUI : Summary

Code

IUI

One-letter code

X

Molecule name

5-amino-3,4-dimethyl-N-{[4-(trifluoromethanesulfonyl)phenyl]methyl}thieno[2,3-c]pyridazine-6-carboxamide

Systematic names

ProgramVersionName
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

Formula

C17 H15 F3 N4 O3 S2

Formal charge

0

Molecular weight

444.451 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 FC(F)(F)S(=O)(=O)c1ccc(cc1)CNC(=O)c1sc2nnc(C)c(C)c2c1N
SMILES CACTVS 3.385 Cc1nnc2sc(c(N)c2c1C)C(=O)NCc3ccc(cc3)[S](=O)(=O)C(F)(F)F
SMILES OpenEye OEToolkits 2.0.7 Cc1c(nnc2c1c(c(s2)C(=O)NCc3ccc(cc3)S(=O)(=O)C(F)(F)F)N)C
Canonical SMILES CACTVS 3.385 Cc1nnc2sc(c(N)c2c1C)C(=O)NCc3ccc(cc3)[S](=O)(=O)C(F)(F)F
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1c(nnc2c1c(c(s2)C(=O)NCc3ccc(cc3)S(=O)(=O)C(F)(F)F)N)C

IUPAC InChI

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)

IUPAC InChI key

UDSFKIFLJPECRN-UHFFFAOYSA-N
IUI

wwPDB Information

Atom count

44 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-01-31

Last modified at

2023-05-12

Status

Released

Obsoleted

Not Assigned