Chemical Components in the PDB

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AG1 : Summary

Code

AG1

One-letter code

X

Molecule name

RUTHENIUM PYRIDOCARBAZOLE

Systematic names

ProgramVersionName
ACDLabs 10.04 carbonyl(1-{[(1S)-1-carboxyethyl]carbamoyl}cyclopenta-2,4-dien-1-yl)(3-fluoro-9-hydroxypyrido[2,3-a]pyrrolo[3,4-c]carbazole-5,7(6H,12H)-dionato-kappa~2~N,N')ruthenium(2+)

Formula

C27 H17 F N4 O7 Ru

Formal charge

2

Molecular weight

629.515 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(NC(=O)C1(C=CC=C1)[Ru]7(C#[O+])n3c2c6c(c5c(c2c4c3ccc(O)c4)C(=O)NC5=O)cc(F)c[n+]67)C
SMILES CACTVS 3.341 C[CH](NC(=O)C1(C=CC=C1)[Ru]2(C#[O+])n3c4ccc(O)cc4c5c3c6c(cc(F)c[n+]26)c7C(=O)NC(=O)c57)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 CC(C(=O)O)NC(=O)C1(C=CC=C1)[Ru]2(n3c4ccc(cc4c5c3c6[n+]2cc(cc6c7c5C(=O)NC7=O)F)O)C#[O+]
Canonical SMILES CACTVS 3.341 C[C@H](NC(=O)C1(C=CC=C1)[Ru@]2(C#[O+])n3c4ccc(O)cc4c5c3c6c(cc(F)c[n+]26)c7C(=O)NC(=O)c57)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@@H](C(=O)O)NC(=O)C1(C=CC=C1)[Ru@@]2(n3c4ccc(cc4c5c3c6[n+]2cc(cc6c7c5C(=O)NC7=O)F)O)C#[O+]

IUPAC InChI

InChI=1S/C17H8FN3O3.C9H10NO3.CO.Ru/c18-6-3-9-12-13(17(24)21-16(12)23)11-8-4-7(22)1-2-10(8)20-15(11)14(9)19-5-6;1-6(9(12)13)10-8(11)7-4-2-3-5-7;1-2;/h1-5H,(H3,19,20,21,22,23,24);2-6H,1H3,(H,10,11)(H,12,13);;/q;;+1;+2/p-1/t;6-;;/m.0../s1

IUPAC InChI key

JXIQPKSJUQUSLH-GXYYWVIJSA-M
AG1

wwPDB Information

Atom count

57 (40 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

Is modified

No

Standard parent

Not Assigned

Defined at

2008-09-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned