XME

4-[(6-CHLORO-2-NAPHTHALENYL)SULFONYL]-1-[[4-HYDROXYIMINOMETHYL-1-(4-PYRIDINYL)-4-PIPERIDINYL]METHYL]PIPERAZINONE

Created:2001-07-25
Last modified:  2011-06-04

Help

Find related ligands:

Chemical Details

Formal Charge0
Atom Count65
Chiral Atom Count1
Bond Count69
Aromatic Bond Count17
2D diagram of XME

WebGL does not seem to be available.

This can be caused by an outdated browser, graphics card driver issue, or bad weather. Sometimes, just restarting the browser helps. Also, make sure hardware acceleration is enabled in your browser.

For a list of supported browsers, refer to http://caniuse.com/#feat=webgl.

Toggle HydrogenToggle Labels

Chemical Component Summary

Name4-[(6-CHLORO-2-NAPHTHALENYL)SULFONYL]-1-[[4-HYDROXYIMINOMETHYL-1-(4-PYRIDINYL)-4-PIPERIDINYL]METHYL]PIPERAZINONE
Systematic Name (OpenEye OEToolkits)(4S)-4-(6-chloronaphthalen-2-yl)sulfonyl-1-[[4-(hydroxyiminomethyl)-1-pyridin-4-yl-piperidin-4-yl]methyl]piperazin-2-one
FormulaC26 H28 Cl N5 O4 S
Molecular Weight542.05
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04Clc2ccc1cc(ccc1c2)S(=O)(=O)N3CC(=O)N(CC3)CC5(\C=N\O)CCN(c4ccncc4)CC5
SMILESCACTVS3.341ON=CC1(CCN(CC1)c2ccncc2)CN3CCN(CC3=O)[S](=O)(=O)c4ccc5cc(Cl)ccc5c4
SMILESOpenEye OEToolkits1.5.0c1cc(cc2c1cc(cc2)Cl)S(=O)(=O)N3CCN(C(=O)C3)CC4(CCN(CC4)c5ccncc5)C=NO
Canonical SMILESCACTVS3.341 O/N=C/C1(CCN(CC1)c2ccncc2)CN3CCN(CC3=O)[S](=O)(=O)c4ccc5cc(Cl)ccc5c4
Canonical SMILESOpenEye OEToolkits1.5.0 c1cc(cc2c1cc(cc2)Cl)S(=O)(=O)[N@]3CCN(C(=O)C3)CC4(CCN(CC4)c5ccncc5)C=NO
InChIInChI1.03 InChI=1S/C26H28ClN5O4S/c27-22-3-1-21-16-24(4-2-20(21)15-22)37(35,36)32-14-13-31(25(33)17-32)19-26(18-29-34)7-11-30(12-8-26)23-5-9-28-10-6-23/h1-6,9-10,15-16,18,34H,7-8,11-14,17,19H2/b29-18+
InChIKeyInChI1.03 UELXXBOTHARRQL-RDRPBHBLSA-N

Related Resource References

Resource NameReference
PubChem 9600424