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- ChemComp-MTW: HYDROXY(OXO)(3-{[(2Z)-4-[3-(1H-1,2,4-TRIAZOL-1-YLMETHYL)PHENYL]PY... -

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Basic information

EntryDatabase: PDB chemical components / ID: MTW
NameName: hydroxy(oxo)(3-{[(2Z)-4-[3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]pyrimidin-2(5H)-ylidene]amino}phenyl)ammonium

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Chemical information

Composition
Formula: C19H15N7O2 / Number of atoms: 43 / Formula weight: 373.368 / Formal charge: 0
Others

2c5x

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: MTW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2C5X
History
Create componentNov 3, 2005
Modify descriptorJun 4, 2011
Modify descriptorJan 5, 2012
Modify coordinatesJan 5, 2012
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 10.04[O-][N+](=O)c4cccc(\N=C1\N=CCC(=N1)c2cc(ccc2)Cn3ncnc3)c4
CACTVS 3.385[O-][N+](=O)c1cccc(c1)N=C2N=CCC(=N2)c3cccc(Cn4cncn4)c3
OpenEye OEToolkits 1.7.5c1cc(cc(c1)C2=NC(=Nc3cccc(c3)[N+](=O)[O-])N=CC2)Cn4cncn4

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SMILES CANONICAL

CACTVS 3.385[O-][N+](=O)c1cccc(c1)N=C2N=CCC(=N2)c3cccc(Cn4cncn4)c3
OpenEye OEToolkits 1.7.5c1cc(cc(c1)C2=N/C(=N\c3cccc(c3)[N+](=O)[O-])/N=CC2)Cn4cncn4

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InChI

InChI 1.03InChI=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-

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InChIKey

InChI 1.03PLQVWKCQWFFUFJ-NMWGTECJSA-N

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SYSTEMATIC NAME

ACDLabs 10.043-nitro-N-[(2Z)-4-[3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]pyrimidin-2(5H)-ylidene]aniline
OpenEye OEToolkits 1.5.0N-(3-nitrophenyl)-4-[3-(1,2,4-triazol-1-ylmethyl)phenyl]-5H-pyrimidin-2-imine

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PDB entries

Showing all 2 items

PDB-2c5x:
Differential Binding Of Inhibitors To Active And Inactive Cdk2 Provides Insights For Drug Design

PDB-2c5y:
DIFFERENTIAL BINDING OF INHIBITORS TO ACTIVE AND INACTIVE CDK2 PROVIDES INSIGHTS FOR DRUG DESIGN

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