Chemical Components in the PDB

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94Z : Summary

Code

94Z

One-letter code

X

Molecule name

3-[[4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxidanylidene-butanoyl]amino]benzamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 3-[[4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxidanylidene-butanoyl]amino]benzamide

Formula

C21 H23 F N4 O3

Formal charge

0

Molecular weight

398.431 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 NC(=O)c1cccc(NC(=O)CCC(=O)N2CCN(CC2)c3ccc(F)cc3)c1
SMILES OpenEye OEToolkits 2.0.6 c1cc(cc(c1)NC(=O)CCC(=O)N2CCN(CC2)c3ccc(cc3)F)C(=O)N
Canonical SMILES CACTVS 3.385 NC(=O)c1cccc(NC(=O)CCC(=O)N2CCN(CC2)c3ccc(F)cc3)c1
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(cc(c1)NC(=O)CCC(=O)N2CCN(CC2)c3ccc(cc3)F)C(=O)N

IUPAC InChI

InChI=1S/C21H23FN4O3/c22-16-4-6-18(7-5-16)25-10-12-26(13-11-25)20(28)9-8-19(27)24-17-3-1-2-15(14-17)21(23)29/h1-7,14H,8-13H2,(H2,23,29)(H,24,27)

IUPAC InChI key

XOGWZMUISDMZAY-UHFFFAOYSA-N
94Z

wwPDB Information

Atom count

52 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-04-21

Last modified at

2017-05-19

Status

Released

Obsoleted

Not Assigned