Chemical Components in the PDB

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1EB : Summary

Code

1EB

One-letter code

X

Molecule name

N-(4-nitrophenyl)cyclopropanecarboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(4-nitrophenyl)cyclopropanecarboxamide
OpenEye OEToolkits 1.7.6 N-(4-nitrophenyl)cyclopropanecarboxamide

Formula

C10 H10 N2 O3

Formal charge

0

Molecular weight

206.198 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(Nc1ccc([N+]([O-])=O)cc1)C2CC2
SMILES CACTVS 3.370 [O-][N+](=O)c1ccc(NC(=O)C2CC2)cc1
SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1NC(=O)C2CC2)[N+](=O)[O-]
Canonical SMILES CACTVS 3.370 [O-][N+](=O)c1ccc(NC(=O)C2CC2)cc1
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1NC(=O)C2CC2)[N+](=O)[O-]

IUPAC InChI

InChI=1S/C10H10N2O3/c13-10(7-1-2-7)11-8-3-5-9(6-4-8)12(14)15/h3-7H,1-2H2,(H,11,13)

IUPAC InChI key

PXCMXAOVWGQBSS-UHFFFAOYSA-N
1EB

wwPDB Information

Atom count

25 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-08-13

Last modified at

2013-09-20

Status

Released

Obsoleted

Not Assigned