Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

9LT : Summary

Code

9LT

One-letter code

X

Molecule name

1-ethyl-~{N}-[(~{R})-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-2,3-bis(oxidanylidene)-4~{H}-quinoxaline-6-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 1-ethyl-~{N}-[(~{R})-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-2,3-bis(oxidanylidene)-4~{H}-quinoxaline-6-carboxamide

Formula

C22 H20 F N5 O3

Formal charge

0

Molecular weight

421.424 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCN1C(=O)C(=O)Nc2cc(ccc12)C(=O)N[CH](c3cccc(F)c3)c4nccn4C
SMILES OpenEye OEToolkits 2.0.6 CCN1c2ccc(cc2NC(=O)C1=O)C(=O)NC(c3cccc(c3)F)c4nccn4C
Canonical SMILES CACTVS 3.385 CCN1C(=O)C(=O)Nc2cc(ccc12)C(=O)N[C@H](c3cccc(F)c3)c4nccn4C
Canonical SMILES OpenEye OEToolkits 2.0.6 CCN1c2ccc(cc2NC(=O)C1=O)C(=O)N[C@H](c3cccc(c3)F)c4nccn4C

IUPAC InChI

InChI=1S/C22H20FN5O3/c1-3-28-17-8-7-14(12-16(17)25-21(30)22(28)31)20(29)26-18(19-24-9-10-27(19)2)13-5-4-6-15(23)11-13/h4-12,18H,3H2,1-2H3,(H,25,30)(H,26,29)/t18-/m1/s1

IUPAC InChI key

ORFTXHBAJDABTM-GOSISDBHSA-N
9LT

wwPDB Information

Atom count

51 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-06-02

Last modified at

2018-06-08

Status

Released

Obsoleted

Not Assigned