Chemical Components in the PDB

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J9R : Summary

Code

J9R

One-letter code

X

Molecule name

4-(1-methylpyrazol-4-yl)-7-[[(2~{S})-2-(trifluoromethyl)morpholin-4-yl]methyl]quinoline-2-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 4-(1-methylpyrazol-4-yl)-7-[[(2~{S})-2-(trifluoromethyl)morpholin-4-yl]methyl]quinoline-2-carboxamide

Formula

C20 H20 F3 N5 O2

Formal charge

0

Molecular weight

419.4 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cn1cc(cn1)c2cc(nc3cc(CN4CCO[CH](C4)C(F)(F)F)ccc23)C(N)=O
SMILES OpenEye OEToolkits 2.0.7 Cn1cc(cn1)c2cc(nc3c2ccc(c3)CN4CCOC(C4)C(F)(F)F)C(=O)N
Canonical SMILES CACTVS 3.385 Cn1cc(cn1)c2cc(nc3cc(CN4CCO[C@@H](C4)C(F)(F)F)ccc23)C(N)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 Cn1cc(cn1)c2cc(nc3c2ccc(c3)CN4CCO[C@@H](C4)C(F)(F)F)C(=O)N

IUPAC InChI

InChI=1S/C20H20F3N5O2/c1-27-10-13(8-25-27)15-7-17(19(24)29)26-16-6-12(2-3-14(15)16)9-28-4-5-30-18(11-28)20(21,22)23/h2-3,6-8,10,18H,4-5,9,11H2,1H3,(H2,24,29)/t18-/m0/s1

IUPAC InChI key

PUIAIYDBFPDZPF-SFHVURJKSA-N
J9R

wwPDB Information

Atom count

50 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-04-30

Last modified at

2021-06-18

Status

Released

Obsoleted

Not Assigned