Chemical Components in the PDB

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9GJ : Summary

Code

9GJ

One-letter code

X

Molecule name

N-{(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl}-7-methoxy-2-oxo-2,3-dihydropyrido[2,3-b]pyrazine-4(1H)-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl}-7-methoxy-2-oxo-2,3-dihydropyrido[2,3-b]pyrazine-4(1H)-carboxamide
OpenEye OEToolkits 2.0.6 ~{N}-[(1~{S})-1-[3-fluoranyl-4-(trifluoromethyloxy)phenyl]-2-methoxy-ethyl]-7-methoxy-2-oxidanylidene-1,3-dihydropyrido[2,3-b]pyrazine-4-carboxamide

Formula

C19 H18 F4 N4 O5

Formal charge

0

Molecular weight

458.364 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n1cc(cc2NC(=O)CN(c12)C(NC(c3cc(c(cc3)OC(F)(F)F)F)COC)=O)OC
SMILES CACTVS 3.385 COC[CH](NC(=O)N1CC(=O)Nc2cc(OC)cnc12)c3ccc(OC(F)(F)F)c(F)c3
SMILES OpenEye OEToolkits 2.0.6 COCC(c1ccc(c(c1)F)OC(F)(F)F)NC(=O)N2CC(=O)Nc3c2ncc(c3)OC
Canonical SMILES CACTVS 3.385 COC[C@@H](NC(=O)N1CC(=O)Nc2cc(OC)cnc12)c3ccc(OC(F)(F)F)c(F)c3
Canonical SMILES OpenEye OEToolkits 2.0.6 COC[C@H](c1ccc(c(c1)F)OC(F)(F)F)NC(=O)N2CC(=O)Nc3c2ncc(c3)OC

IUPAC InChI

InChI=1S/C19H18F4N4O5/c1-30-9-14(10-3-4-15(12(20)5-10)32-19(21,22)23)26-18(29)27-8-16(28)25-13-6-11(31-2)7-24-17(13)27/h3-7,14H,8-9H2,1-2H3,(H,25,28)(H,26,29)/t14-/m1/s1

IUPAC InChI key

AWJSRXUQLSPAOI-CQSZACIVSA-N
9GJ

wwPDB Information

Atom count

50 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-05-09

Last modified at

2017-08-18

Status

Released

Obsoleted

Not Assigned