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- ChemComp-RUX: [4-amino-2-methyl-6-(pyridin-2-yl-kappaN)quinazolin-7-yl-kappaC~7... -

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Basic information

EntryDatabase: PDB chemical components / ID: RUX
NameName: [4-amino-2-methyl-6-(pyridin-2-yl-kappaN)quinazolin-7-yl-kappaC~7~](carbonyl){1-[(2,6-dimethoxyphenoxy)carbonyl]cyclopenta-2,4-dien-1-yl}ruthenium

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Chemical information

Composition
Formula: C29H24N4O5Ru / Number of atoms: 63 / Formula weight: 609.595 / Formal charge: 0
Others

3whw

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: RUX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3WHW
History
Create componentSep 19, 2013
Modify formal chargeOct 22, 2013
Modify value orderOct 22, 2013
Modify formulaOct 22, 2013
Initial releaseFeb 12, 2014
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 12.01O=C(Oc1c(OC)cccc1OC)C2(C=CC=C2)[Ru]5([C-]#[O+])n6c(c4cc3c(nc(nc3cc45)C)N)cccc6
CACTVS 3.385COc1cccc(OC)c1OC(=O)C2([Ru]3(|[C-]#[O+])|n4ccccc4c5cc6c(N)nc(C)nc6cc35)C=CC=C2
OpenEye OEToolkits 1.7.6Cc1nc2cc3c(cc2c(n1)N)C4=CC=CC=[N]4[Ru]3([C-]#[O+])C5(C=CC=C5)C(=O)Oc6c(cccc6OC)OC

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SMILES CANONICAL

CACTVS 3.385COc1cccc(OC)c1OC(=O)C2([Ru]3(|[C-]#[O+])|n4ccccc4c5cc6c(N)nc(C)nc6cc35)C=CC=C2
OpenEye OEToolkits 1.7.6Cc1nc2cc3c(cc2c(n1)N)C4=CC=CC=[N]4[Ru]3([C-]#[O+])C5(C=CC=C5)C(=O)Oc6c(cccc6OC)OC

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InChI

InChI 1.03InChI=1S/C14H11N4.C14H13O4.CO.Ru/c1-9-17-13-6-5-10(8-11(13)14(15)18-9)12-4-2-3-7-16-12;1-16-11-8-5-9-12(17-2)13(11)18-14(15)10-6-3-4-7-10;1-2;/h2-4,6-8H,1H3,(H2,15,17,18);3-9H,1-2H3;;

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InChIKey

InChI 1.03AOUPQUZYXKBCEC-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-3whw:
MTH1 in complex with Ruthenium-based inhibitor

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