Chemical Components in the PDB

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16J : Summary

Code

16J

One-letter code

X

Molecule name

[4-(4-chlorophenyl)piperazin-1-yl](morpholin-4-yl)methanone

Systematic names

ProgramVersionName
ACDLabs 12.01 [4-(4-chlorophenyl)piperazin-1-yl](morpholin-4-yl)methanone
OpenEye OEToolkits 1.7.6 [4-(4-chlorophenyl)piperazin-1-yl]-morpholin-4-yl-methanone

Formula

C15 H20 Cl N3 O2

Formal charge

0

Molecular weight

309.791 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(N2CCN(c1ccc(Cl)cc1)CC2)N3CCOCC3
SMILES CACTVS 3.370 Clc1ccc(cc1)N2CCN(CC2)C(=O)N3CCOCC3
SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1N2CCN(CC2)C(=O)N3CCOCC3)Cl
Canonical SMILES CACTVS 3.370 Clc1ccc(cc1)N2CCN(CC2)C(=O)N3CCOCC3
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1N2CCN(CC2)C(=O)N3CCOCC3)Cl

IUPAC InChI

InChI=1S/C15H20ClN3O2/c16-13-1-3-14(4-2-13)17-5-7-18(8-6-17)15(20)19-9-11-21-12-10-19/h1-4H,5-12H2

IUPAC InChI key

KDSIRFZJOTZBPT-UHFFFAOYSA-N
16J

wwPDB Information

Atom count

41 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-10-19

Last modified at

2013-11-08

Status

Released

Obsoleted

Not Assigned