Chemical Components in the PDB

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YWR : Summary

Code

YWR

One-letter code

X

Molecule name

K2[Ru2(DAniF)(CO3)3]

Systematic names

Not Assigned

Formula

C18 H16 N2 O11 Ru2

Formal charge

0

Molecular weight

638.466 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1ccc(cc1)N2CN(c3ccc(OC)cc3)[Ru]45OC(=O)O[Ru]2(OC(=O)O4)OC(=O)O5
SMILES OpenEye OEToolkits 2.0.7 COc1ccc(cc1)N2CN([Ru]345[Ru]2(OC(=O)O3)(OC(=O)O4)OC(=O)O5)c6ccc(cc6)OC
Canonical SMILES CACTVS 3.385 COc1ccc(cc1)N2CN(c3ccc(OC)cc3)[Ru]45OC(=O)O[Ru]2(OC(=O)O4)OC(=O)O5
Canonical SMILES OpenEye OEToolkits 2.0.7 COc1ccc(cc1)N2CN([Ru]345[Ru]2(OC(=O)O3)(OC(=O)O4)OC(=O)O5)c6ccc(cc6)OC

IUPAC InChI

InChI=1S/C15H16N2O2.3CH2O3.2Ru/c1-18-14-7-3-12(4-8-14)16-11-17-13-5-9-15(19-2)10-6-13;3*2-1(3)4;;/h3-10H,11H2,1-2H3;3*(H2,2,3,4);;/q-2;;;;2*+4/p-6

IUPAC InChI key

ZRTJISXBTQGSGU-UHFFFAOYSA-H
YWR

wwPDB Information

Atom count

49 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-06-22

Last modified at

2023-07-14

Status

Released

Obsoleted

Not Assigned