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Summary Geometry Related PDB entries

3T3

Summary

Name:	[(amino-kappaN)methanethiolato](3-fluoro-9-hydroxypyrido[2,3-a]pyrrolo[3,4-c]carbazole-5,7(6H,12H)-dionato-kappa~2~N,N')(1,4,7-trithionane-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)(1,4,7-trithiacyclodecan)ruthenium(II)-isothiocyanate EM5
Formula:	C24 H22 F N4 O3 Ru S4
Formal charge:	0
Formula weight:	662.785 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	[(amino-kappaN)methanethiolato](3-fluoro-9-hydroxypyrido[2,3-a]pyrrolo[3,4-c]carbazole-5,7(6H,12H)-dionato-kappa~2~N,N')(1,4,7-trithionane-kappa~3~S~1~,S~4~,S~7~)ruthenium

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C1c3c(C(=O)N1)c2cc(F)cn9c2c5c3c4cc(O)ccc4n5[Ru]798(NCS)S6CCS8CCS7CC6
InChI	InChI	1.03	InChI=1S/C17H8FN3O3.C6H12S3.CH4NS.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;1-2-8-5-6-9-4-3-7-1;2-1-3;/h1-5H,(H3,19,20,21,22,23,24);1-6H2;2-3H,1H2;/q;;-1;+2/p-1
InChIKey	InChI	1.03	KMFJAEIVUNKAGT-UHFFFAOYSA-M
SMILES_CANONICAL	CACTVS	3.385	N(\|[Ru]\|1\|23(\|S4CCS\|1CCS\|2CC4)\|n5cc(F)cc6c5c7n3c8ccc(O)cc8c7c9C(=O)NC(=O)c69)CS
SMILES	CACTVS	3.385	N(\|[Ru]\|1\|23(\|S4CCS\|1CCS\|2CC4)\|n5cc(F)cc6c5c7n3c8ccc(O)cc8c7c9C(=O)NC(=O)c69)CS
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	c1cc2c(cc1O)c3c4n2[Ru]56([N]7=C4C(=CC(=C7)F)C8=C3C(=O)NC8=O)([S]9CC[S]5CC[S]6CC9)[N]CS
SMILES	OpenEye OEToolkits	1.7.6	c1cc2c(cc1O)c3c4n2[Ru]56([N]7=C4C(=CC(=C7)F)C8=C3C(=O)NC8=O)([S]9CC[S]5CC[S]6CC9)[N]CS

222624

건을2024-07-17부터공개중

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