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EEY : Summary

Code

EEY

One-letter code

X

Molecule name

2-chloro-5-nitro-N-(pyridin-4-yl)benzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 2-chloro-5-nitro-N-(pyridin-4-yl)benzamide
OpenEye OEToolkits 2.0.6 2-chloranyl-5-nitro-~{N}-pyridin-4-yl-benzamide

Formula

C12 H8 Cl N3 O3

Formal charge

0

Molecular weight

277.663 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(Nc1ccncc1)(c2c(ccc(c2)[N+](=O)[O-])Cl)=O
SMILES CACTVS 3.385 [O-][N+](=O)c1ccc(Cl)c(c1)C(=O)Nc2ccncc2
SMILES OpenEye OEToolkits 2.0.6 c1cc(c(cc1[N+](=O)[O-])C(=O)Nc2ccncc2)Cl
Canonical SMILES CACTVS 3.385 [O-][N+](=O)c1ccc(Cl)c(c1)C(=O)Nc2ccncc2
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(c(cc1[N+](=O)[O-])C(=O)Nc2ccncc2)Cl

IUPAC InChI

InChI=1S/C12H8ClN3O3/c13-11-2-1-9(16(18)19)7-10(11)12(17)15-8-3-5-14-6-4-8/h1-7H,(H,14,15,17)

IUPAC InChI key

FRPJSHKMZHWJBE-UHFFFAOYSA-N
EEY

wwPDB Information

Atom count

27 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-01-08

Last modified at

2024-09-27

Status

Released

Obsoleted

Not Assigned