Chemical Components in the PDB

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O1M : Summary

Code

O1M

One-letter code

X

Molecule name

4-(4-fluorophenyl)piperazine-1-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 4-(4-fluorophenyl)piperazine-1-carboxamide
OpenEye OEToolkits 2.0.6 4-(4-fluorophenyl)piperazine-1-carboxamide

Formula

C11 H14 F N3 O

Formal charge

0

Molecular weight

223.247 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N2(C(N)=O)CCN(c1ccc(cc1)F)CC2
SMILES CACTVS 3.385 NC(=O)N1CCN(CC1)c2ccc(F)cc2
SMILES OpenEye OEToolkits 2.0.6 c1cc(ccc1N2CCN(CC2)C(=O)N)F
Canonical SMILES CACTVS 3.385 NC(=O)N1CCN(CC1)c2ccc(F)cc2
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(ccc1N2CCN(CC2)C(=O)N)F

IUPAC InChI

InChI=1S/C11H14FN3O/c12-9-1-3-10(4-2-9)14-5-7-15(8-6-14)11(13)16/h1-4H,5-8H2,(H2,13,16)

IUPAC InChI key

XARVCWHXIZRCGB-UHFFFAOYSA-N
O1M

wwPDB Information

Atom count

30 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-06-04

Last modified at

2019-08-16

Status

Released

Obsoleted

Not Assigned