Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

Explore the latest updates on our new PDBe-KB ligand pages, now with PDBeChem functionality and many more features.

ZWL : Summary

Code

ZWL

One-letter code

X

Molecule name

[Ru2(DPhF)(Formate)(CO3)]

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 9,11-diphenyl-2,4,6,8-tetraoxa-9,11-diaza-1$l^{4},5$l^{4}-diruthenatricyclo[3.3.3.0^{1,5}]undecan-3-one

Formula

C15 H14 N2 O5 Ru2

Formal charge

0

Molecular weight

504.422 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 O=C1O[Ru]23OCO[Ru]2(O1)N(CN3c4ccccc4)c5ccccc5
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)N2CN([Ru]34[Ru]2(OCO3)OC(=O)O4)c5ccccc5
Canonical SMILES CACTVS 3.385 O=C1O[Ru@]23OCO[Ru@@]2(O1)N(CN3c4ccccc4)c5ccccc5
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)N2CN([Ru]34[Ru]2(OCO3)OC(=O)O4)c5ccccc5

IUPAC InChI

InChI=1S/C13H12N2.CH2O3.CH2O2.2Ru/c1-3-7-12(8-4-1)14-11-15-13-9-5-2-6-10-13;2-1(3)4;2-1-3;;/h1-10H,11H2;(H2,2,3,4);1H2;;/q-2;;-2;2*+3/p-2

IUPAC InChI key

BRHWNNYPQHZNLT-UHFFFAOYSA-L
ZWL

wwPDB Information

Atom count

38 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-07-06

Last modified at

2023-09-08

Status

Released

Obsoleted

Not Assigned