Chemical Components in the PDB

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QO4 : Summary

Code

QO4

One-letter code

X

Molecule name

5-{[(2S)-1-(3-oxo-3-{4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl}propoxy)propan-2-yl]amino}-4-(trifluoromethyl)pyridazin-3(2H)-one

Synonyms

RBN-2397

Systematic names

ProgramVersionName
ACDLabs 12.01 5-{[(2S)-1-(3-oxo-3-{4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl}propoxy)propan-2-yl]amino}-4-(trifluoromethyl)pyridazin-3(2H)-one
OpenEye OEToolkits 2.0.7 4-[[(2~{S})-1-[3-oxidanylidene-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1~{H}-pyridazin-6-one

Formula

C20 H23 F6 N7 O3

Formal charge

0

Molecular weight

523.432 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(CC(=O)N1CCN(CC1)c2ncc(C(F)(F)F)cn2)OCC(C)NC3=C(C(=O)NN=C3)C(F)(F)F
SMILES CACTVS 3.385 C[CH](COCCC(=O)N1CCN(CC1)c2ncc(cn2)C(F)(F)F)NC3=C(C(=O)NN=C3)C(F)(F)F
SMILES OpenEye OEToolkits 2.0.7 CC(COCCC(=O)N1CCN(CC1)c2ncc(cn2)C(F)(F)F)NC3=C(C(=O)NN=C3)C(F)(F)F
Canonical SMILES CACTVS 3.385 C[C@@H](COCCC(=O)N1CCN(CC1)c2ncc(cn2)C(F)(F)F)NC3=C(C(=O)NN=C3)C(F)(F)F
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@@H](COCCC(=O)N1CCN(CC1)c2ncc(cn2)C(F)(F)F)NC3=C(C(=O)NN=C3)C(F)(F)F

IUPAC InChI

InChI=1S/C20H23F6N7O3/c1-12(30-14-10-29-31-17(35)16(14)20(24,25)26)11-36-7-2-15(34)32-3-5-33(6-4-32)18-27-8-13(9-28-18)19(21,22)23/h8-10,12H,2-7,11H2,1H3,(H2,30,31,35)/t12-/m0/s1

IUPAC InChI key

UQZCQKXJAXKZQH-LBPRGKRZSA-N
QO4

wwPDB Information

Atom count

59 (36 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-11-27

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned