Chemical Components in the PDB

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33E : Summary

Code

33E

One-letter code

X

Molecule name

4-iodo-3-nitrobenzamide

Synonyms

Iniparib

Systematic names

ProgramVersionName
ACDLabs 12.01 4-iodo-3-nitrobenzamide
OpenEye OEToolkits 1.9.2 4-iodanyl-3-nitro-benzamide

Formula

C7 H5 I N2 O3

Formal charge

0

Molecular weight

292.031 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Ic1ccc(cc1[N+](=O)[O-])C(=O)N
SMILES CACTVS 3.385 NC(=O)c1ccc(I)c(c1)[N+]([O-])=O
SMILES OpenEye OEToolkits 1.9.2 c1cc(c(cc1C(=O)N)[N+](=O)[O-])I
Canonical SMILES CACTVS 3.385 NC(=O)c1ccc(I)c(c1)[N+]([O-])=O
Canonical SMILES OpenEye OEToolkits 1.9.2 c1cc(c(cc1C(=O)N)[N+](=O)[O-])I

IUPAC InChI

InChI=1S/C7H5IN2O3/c8-5-2-1-4(7(9)11)3-6(5)10(12)13/h1-3H,(H2,9,11)

IUPAC InChI key

MDOJTZQKHMAPBK-UHFFFAOYSA-N
33E

wwPDB Information

Atom count

18 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-06-06

Last modified at

2022-10-05

Status

Released

Obsoleted

Not Assigned