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RUX : Summary

Code

RUX

One-letter code

X

Molecule name

[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

Systematic names

ProgramVersionName
ACDLabs 12.01 [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

Formula

C29 H24 N4 O5 Ru

Formal charge

0

Molecular weight

609.595 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(Oc1c(OC)cccc1OC)C2(C=CC=C2)[Ru]5([C-]#[O+])n6c(c4cc3c(nc(nc3cc45)C)N)cccc6
SMILES CACTVS 3.385 COc1cccc(OC)c1OC(=O)C2([Ru]3(|[C-]#[O+])|n4ccccc4c5cc6c(N)nc(C)nc6cc35)C=CC=C2
SMILES OpenEye OEToolkits 1.7.6 Cc1nc2cc3c(cc2c(n1)N)C4=CC=CC=[N]4[Ru]3([C-]#[O+])C5(C=CC=C5)C(=O)Oc6c(cccc6OC)OC
Canonical SMILES CACTVS 3.385 COc1cccc(OC)c1OC(=O)C2([Ru]3(|[C-]#[O+])|n4ccccc4c5cc6c(N)nc(C)nc6cc35)C=CC=C2
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1nc2cc3c(cc2c(n1)N)C4=CC=CC=[N]4[Ru]3([C-]#[O+])C5(C=CC=C5)C(=O)Oc6c(cccc6OC)OC

IUPAC InChI

InChI=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;;

IUPAC InChI key

AOUPQUZYXKBCEC-UHFFFAOYSA-N
RUX

wwPDB Information

Atom count

63 (39 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-09-19

Last modified at

2014-02-07

Status

Released

Obsoleted

Not Assigned