Chemical Components in the PDB

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EOG : Summary

Code

EOG

One-letter code

X

Molecule name

1-(2-chlorophenyl)-N,4-dimethyl[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 1-(2-chlorophenyl)-N,4-dimethyl[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide
OpenEye OEToolkits 2.0.6 1-(2-chlorophenyl)-~{N},4-dimethyl-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide

Formula

C18 H14 Cl N5 O

Formal charge

0

Molecular weight

351.79 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c31ccc(cc1n4c(c2c(cccc2)Cl)nnc4c(n3)C)C(NC)=O
SMILES CACTVS 3.385 CNC(=O)c1ccc2nc(C)c3nnc(n3c2c1)c4ccccc4Cl
SMILES OpenEye OEToolkits 2.0.6 Cc1c2nnc(n2c3cc(ccc3n1)C(=O)NC)c4ccccc4Cl
Canonical SMILES CACTVS 3.385 CNC(=O)c1ccc2nc(C)c3nnc(n3c2c1)c4ccccc4Cl
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1c2nnc(n2c3cc(ccc3n1)C(=O)NC)c4ccccc4Cl

IUPAC InChI

InChI=1S/C18H14ClN5O/c1-10-16-22-23-17(12-5-3-4-6-13(12)19)24(16)15-9-11(18(25)20-2)7-8-14(15)21-10/h3-9H,1-2H3,(H,20,25)

IUPAC InChI key

GUTVZXOGCBCORY-UHFFFAOYSA-N
EOG

wwPDB Information

Atom count

39 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-01-24

Last modified at

2018-08-10

Status

Released

Obsoleted

Not Assigned