Chemical Components in the PDB

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V2E : Summary

Code

V2E

One-letter code

X

Molecule name

3-morpholin-4-yl-4-nitro-benzaldehyde

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 3-morpholin-4-yl-4-nitro-benzaldehyde

Formula

C11 H12 N2 O4

Formal charge

0

Molecular weight

236.224 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 [O-][N+](=O)c1ccc(C=O)cc1N2CCOCC2
SMILES OpenEye OEToolkits 2.0.7 c1cc(c(cc1C=O)N2CCOCC2)[N+](=O)[O-]
Canonical SMILES CACTVS 3.385 [O-][N+](=O)c1ccc(C=O)cc1N2CCOCC2
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(c(cc1C=O)N2CCOCC2)[N+](=O)[O-]

IUPAC InChI

InChI=1S/C11H12N2O4/c14-8-9-1-2-10(13(15)16)11(7-9)12-3-5-17-6-4-12/h1-2,7-8H,3-6H2

IUPAC InChI key

FAJSCBIMFMOQMQ-UHFFFAOYSA-N
V2E

wwPDB Information

Atom count

29 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-04-08

Last modified at

2021-06-04

Status

Released

Obsoleted

Not Assigned