Chemical Components in the PDB

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IUO : Summary

Code

IUO

One-letter code

X

Molecule name

(4-chloranyl-3-nitro-phenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (4-chloranyl-3-nitro-phenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone

Formula

C17 H15 Cl F N3 O3

Formal charge

0

Molecular weight

363.771 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 [O-][N+](=O)c1cc(ccc1Cl)C(=O)N2CCN(CC2)c3ccccc3F
SMILES OpenEye OEToolkits 2.0.7 c1ccc(c(c1)N2CCN(CC2)C(=O)c3ccc(c(c3)[N+](=O)[O-])Cl)F
Canonical SMILES CACTVS 3.385 [O-][N+](=O)c1cc(ccc1Cl)C(=O)N2CCN(CC2)c3ccccc3F
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(c(c1)N2CCN(CC2)C(=O)c3ccc(c(c3)[N+](=O)[O-])Cl)F

IUPAC InChI

InChI=1S/C17H15ClFN3O3/c18-13-6-5-12(11-16(13)22(24)25)17(23)21-9-7-20(8-10-21)15-4-2-1-3-14(15)19/h1-6,11H,7-10H2

IUPAC InChI key

LSPJXCGEFJDMHA-UHFFFAOYSA-N
IUO

wwPDB Information

Atom count

40 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-04-13

Last modified at

2023-01-20

Status

Released

Obsoleted

Not Assigned