Chemical Components in the PDB

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72B : Summary

Code

72B

One-letter code

X

Molecule name

[(amino-kappaN)methanethiolato](3-fluoro-9-methoxypyrido[2,3-a]pyrrolo[3,4-c]carbazole-5,7(6H,12H)-dionato-kappa~2~N,N')(N-methyl-1,4,7-trithiecan-9-amine-kappa~3~S~1~,S~4~,S~7~)ruthenium

Synonyms

(3-fluoro-9-methoxypyrido[2,3-a]pyrrolo[3,4-c]carbazole-5,7(6H,12H)-dionato)(N-methyl-1,4,7-trithiacyclodecan-9-amine)ruthenium(II)-isothiocyanate
FL772

Systematic names

ProgramVersionName
ACDLabs 12.01 [(amino-kappaN)methanethiolato](3-fluoro-9-methoxypyrido[2,3-a]pyrrolo[3,4-c]carbazole-5,7(6H,12H)-dionato-kappa~2~N,N')(N-methyl-1,4,7-trithiecan-9-amine-kappa~3~S~1~,S~4~,S~7~)ruthenium

Formula

C27 H29 F N5 O3 Ru S4

Formal charge

0

Molecular weight

719.879 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1c3c(C(=O)N1)c2cc(F)cn9c2c5c3c4cc(OC)ccc4n5[Ru]798(NCS)S6CCS8CC(NC)CS7CC6
SMILES CACTVS 3.385 CNC1CS2|[Ru]|34(|NCS)(|S(CC2)CCS|3C1)|n5cc(F)cc6c5c7n4c8ccc(OC)cc8c7c9C(=O)NC(=O)c69
SMILES OpenEye OEToolkits 1.7.6 CNC1C[S]2CC[S]3[Ru]24(n5c6ccc(cc6c7c5c8c(c9c7C(=O)NC9=O)C=C(C=[N]48)F)OC)([S](C1)CC3)[N]CS
Canonical SMILES CACTVS 3.385 CNC1CS2|[Ru]|34(|NCS)(|S(CC2)CCS|3C1)|n5cc(F)cc6c5c7n4c8ccc(OC)cc8c7c9C(=O)NC(=O)c69
Canonical SMILES OpenEye OEToolkits 1.7.6 CNC1C[S]2CC[S]3[Ru]24(n5c6ccc(cc6c7c5c8c(c9c7C(=O)NC9=O)C=C(C=[N]48)F)OC)([S](C1)CC3)[N]CS

IUPAC InChI

InChI=1S/C18H10FN3O3.C8H17NS3.CH4NS.Ru/c1-25-8-2-3-11-9(5-8)12-14-13(17(23)22-18(14)24)10-4-7(19)6-20-15(10)16(12)21-11;1-9-8-6-11-4-2-10-3-5-12-7-8;2-1-3;/h2-6H,1H3,(H2,20,21,22,23,24);8-9H,2-7H2,1H3;2-3H,1H2;/q;;-1;+2/p-1

IUPAC InChI key

OGOOURRFJRRMJC-UHFFFAOYSA-M
72B

wwPDB Information

Atom count

70 (41 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-12-21

Last modified at

2020-05-26

Status

Released

Obsoleted

Not Assigned