Structural Complex
Chemical ID: AG1
IUPAC Name: RUTHENIUM PYRIDOCARBAZOLE
Formal Charge: ?
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C1NC(=O)c2c1c1ccc[n]3->[Ru]4567(<-[CH-]8[C]4=[C]5[C]6=[C]87)<-[n-]4c5ccccc5c2c4c13
InChI: ?
InChI Key: ?
Physiochemical Descriptor:
Formula: C27 H17 F N4 O7 Ru
Molecular weight: 629.515
Hydrogen Bond Acceptor:
Hydrogen Bond Donor:
Rotatable Bonds:
Heavy Atoms:
Systematic name
Program Version Descriptor
ACDLabs 14.52 (carbonyl-kappaC)[(1,2,3,4,5-eta)-1-{[(1S)-1-carboxyethyl]carbamoyl}cyclopentadienyl][(12R)-3-fluoro-9-hydroxy-5,7-dioxo-6,7-dihydro-5H-pyrido[2,3-a]pyrrolo[3,4-c]carbazol-12-ido-kappa~2~N~1~,N~12~]ruthenium(2+) (non-preferred name)
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 O=C(O)C(C)NC(=O)C12[CH]3=[CH]4[CH]5=[CH]1[Ru]13452(C#[O+])n2c3c4c(cc(F)c[n+]41)c1c(c3c3cc(O)ccc32)C(=O)NC1=O
InChI InChI 1.06 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
InChIKey InChI 1.06 JXIQPKSJUQUSLH-GXYYWVIJSA-M
SMILES_CANONICAL CACTVS 3.385 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
SMILES CACTVS 3.385 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_CANONICAL OpenEye OEToolkits 3.1.0.0 C[C@@H](C(=O)O)NC(=O)C12[CH]3=[CH]4[Ru]3156([CH]4=[CH]52)(n7c8ccc(cc8c9c7c1[n+]6cc(cc1c1c9C(=O)NC1=O)F)O)C#[O+]
SMILES OpenEye OEToolkits 3.1.0.0 CC(C(=O)O)NC(=O)C12[CH]3=[CH]4[Ru]3156([CH]4=[CH]52)(n7c8ccc(cc8c9c7c1[n+]6cc(cc1c1c9C(=O)NC1=O)F)O)C#[O+]
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