Chemical Components in the PDB

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3QX : Summary

Code

3QX

One-letter code

X

Molecule name

4-{[(1R,2S)-2-fluoro-2-methylcyclopentyl]amino}pyrrolo[1,2-b]pyridazine-3-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 4-{[(1R,2S)-2-fluoro-2-methylcyclopentyl]amino}pyrrolo[1,2-b]pyridazine-3-carboxamide
OpenEye OEToolkits 1.7.6 4-[[(1R,2S)-2-fluoranyl-2-methyl-cyclopentyl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide

Formula

C14 H17 F N4 O

Formal charge

0

Molecular weight

276.309 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 FC3(C)CCCC3Nc1c2cccn2ncc1C(=O)N
SMILES CACTVS 3.385 C[C]1(F)CCC[CH]1Nc2c3cccn3ncc2C(N)=O
SMILES OpenEye OEToolkits 1.7.6 CC1(CCCC1Nc2c3cccn3ncc2C(=O)N)F
Canonical SMILES CACTVS 3.385 C[C@]1(F)CCC[C@H]1Nc2c3cccn3ncc2C(N)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 C[C@@]1(CCC[C@H]1Nc2c3cccn3ncc2C(=O)N)F

IUPAC InChI

InChI=1S/C14H17FN4O/c1-14(15)6-2-5-11(14)18-12-9(13(16)20)8-17-19-7-3-4-10(12)19/h3-4,7-8,11,18H,2,5-6H2,1H3,(H2,16,20)/t11-,14+/m1/s1

IUPAC InChI key

UPBRYBJZTWHUQK-RISCZKNCSA-N
3QX

wwPDB Information

Atom count

37 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-10-09

Last modified at

2014-12-19

Status

Released

Obsoleted

Not Assigned