Chemical Components in the PDB

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XMJ : Summary

Code

XMJ

One-letter code

X

Molecule name

4-[[(1E)-2-(4-CHLOROPHENYL)ETHENYL]SULFONYL]-1-[[1-(4-PYRIDINYL)-4-PIPERIDINYL]METHYL]PIPERAZINONE

Systematic names

ProgramVersionName
ACDLabs 10.04 4-{[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl}-1-[(1-pyridin-4-ylpiperidin-4-yl)methyl]piperazin-2-one
OpenEye OEToolkits 1.5.0 (4S)-4-[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-1-[(1-pyridin-4-ylpiperidin-4-yl)methyl]piperazin-2-one

Formula

C23 H27 Cl N4 O3 S

Formal charge

0

Molecular weight

475.003 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Clc1ccc(cc1)\C=C\S(=O)(=O)N2CC(=O)N(CC2)CC4CCN(c3ccncc3)CC4
SMILES CACTVS 3.341 Clc1ccc(cc1)C=C[S](=O)(=O)N2CCN(CC3CCN(CC3)c4ccncc4)C(=O)C2
SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1C=CS(=O)(=O)N2CCN(C(=O)C2)CC3CCN(CC3)c4ccncc4)Cl
Canonical SMILES CACTVS 3.341 Clc1ccc(cc1)\C=C\[S](=O)(=O)N2CCN(CC3CCN(CC3)c4ccncc4)C(=O)C2
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1\C=C\S(=O)(=O)[N@]2CCN(C(=O)C2)CC3CCN(CC3)c4ccncc4)Cl

IUPAC InChI

InChI=1S/C23H27ClN4O3S/c24-21-3-1-19(2-4-21)9-16-32(30,31)28-15-14-27(23(29)18-28)17-20-7-12-26(13-8-20)22-5-10-25-11-6-22/h1-6,9-11,16,20H,7-8,12-15,17-18H2/b16-9+

IUPAC InChI key

QLHUDNKWOSQSMK-CXUHLZMHSA-N
XMJ

wwPDB Information

Atom count

59 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2001-07-27

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned