Chemical Components in the PDB

pdbe.org/chem
spacer

9LN : Summary

Code

9LN

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C22 H21 N5 O3

Formal charge

0

Molecular weight

403.434 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCN1C(=O)C(=O)Nc2cc(ccc12)C(=O)N(C)Cc3cnn(c3)c4ccccc4
SMILES OpenEye OEToolkits 2.0.6 CCN1c2ccc(cc2NC(=O)C1=O)C(=O)N(C)Cc3cnn(c3)c4ccccc4
Canonical SMILES CACTVS 3.385 CCN1C(=O)C(=O)Nc2cc(ccc12)C(=O)N(C)Cc3cnn(c3)c4ccccc4
Canonical SMILES OpenEye OEToolkits 2.0.6 CCN1c2ccc(cc2NC(=O)C1=O)C(=O)N(C)Cc3cnn(c3)c4ccccc4

IUPAC InChI

InChI=1S/C22H21N5O3/c1-3-26-19-10-9-16(11-18(19)24-20(28)22(26)30)21(29)25(2)13-15-12-23-27(14-15)17-7-5-4-6-8-17/h4-12,14H,3,13H2,1-2H3,(H,24,28)

IUPAC InChI key

WOECCYJDFDPEPV-UHFFFAOYSA-N
9LN

wwPDB Information

Atom count

51 (30 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