MTW

HYDROXY(OXO)(3-{[(2Z)-4-[3-(1H-1,2,4-TRIAZOL-1-YLMETHYL)PHENYL]PYRIMIDIN-2(5H)-YLIDENE]AMINO}PHENYL)AMMONIUM

Created: 2005-11-03
Last modified:  2012-01-05

Help

Find related ligands:

Chemical Details

Formal Charge0
Atom Count43
Chiral Atom Count0
Bond Count46
Aromatic Bond Count17
2D diagram of MTW
Toggle HydrogenToggle Labels

Chemical Component Summary

NameHYDROXY(OXO)(3-{[(2Z)-4-[3-(1H-1,2,4-TRIAZOL-1-YLMETHYL)PHENYL]PYRIMIDIN-2(5H)-YLIDENE]AMINO}PHENYL)AMMONIUM
Systematic Name (OpenEye OEToolkits)N-(3-nitrophenyl)-4-[3-(1,2,4-triazol-1-ylmethyl)phenyl]-5H-pyrimidin-2-imine
FormulaC19 H15 N7 O2
Molecular Weight373.368
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04[O-][N+](=O)c4cccc(\N=C1\N=CCC(=N1)c2cc(ccc2)Cn3ncnc3)c4
SMILESCACTVS3.385[O-][N+](=O)c1cccc(c1)N=C2N=CCC(=N2)c3cccc(Cn4cncn4)c3
SMILESOpenEye OEToolkits1.7.5c1cc(cc(c1)C2=NC(=Nc3cccc(c3)[N+](=O)[O-])N=CC2)Cn4cncn4
Canonical SMILESCACTVS3.385 [O-][N+](=O)c1cccc(c1)N=C2N=CCC(=N2)c3cccc(Cn4cncn4)c3
Canonical SMILESOpenEye OEToolkits1.7.5 c1cc(cc(c1)C2=N/C(=N\c3cccc(c3)[N+](=O)[O-])/N=CC2)Cn4cncn4
InChIInChI1.03 InChI=1S/C19H15N7O2/c27-26(28)17-6-2-5-16(10-17)23-19-21-8-7-18(24-19)15-4-1-3-14(9-15)11-25-13-20-12-22-25/h1-6,8-10,12-13H,7,11H2/b23-19-
InChIKeyInChI1.03 PLQVWKCQWFFUFJ-NMWGTECJSA-N

Drug Info: DrugBank

DrugBank IDDB08218 
NameHYDROXY(OXO)(3-{[(2Z)-4-[3-(1H-1,2,4-TRIAZOL-1-YLMETHYL)PHENYL]PYRIMIDIN-2(5H)-YLIDENE]AMINO}PHENYL)AMMONIUM
Groups experimental
SynonymsHYDROXY(OXO)(3-{[(2Z)-4-[3-(1H-1,2,4-TRIAZOL-1-YLMETHYL)PHENYL]PYRIMIDIN-2(5H)-YLIDENE]AMINO}PHENYL)AMMONIUM

Drug Targets

NameTarget SequencePharmacological ActionActions
Cyclin-A2MLGNSAPGPATREAGSALLALQQTALQEDQENINPEKAAPVQQPRTRAAL...unknown
Cyclin-dependent kinase 2MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLDTETEGVPSTAIR...unknown
Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682