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Summary Geometry Related PDB entries

YJT

Summary

Name:	6,8-bis(4-fluorophenyl)-1,5-bis(oxidanyl)-2,4-dioxa-6,8-diaza-1$l^{4},5$l^{4}-diruthenabicyclo[3.3.0]octan-3-one
Formula:	C14 H12 F2 N2 O5 Ru2
Formal charge:	0
Formula weight:	528.392 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	6,8-bis(4-fluorophenyl)-1,5-bis(oxidanyl)-2,4-dioxa-6,8-diaza-1$l^{4},5$l^{4}-diruthenabicyclo[3.3.0]octan-3-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C13H10F2N2.CH2O3.2H2O.2Ru/c14-10-1-5-12(6-2-10)16-9-17-13-7-3-11(15)4-8-13;2-1(3)4;;;;/h1-8H,9H2;(H2,2,3,4);21H2;;/q-2;;;;2+3/p-4
InChIKey	InChI	1.06	MTQUSIMNYQTHAA-UHFFFAOYSA-J
SMILES_CANONICAL	CACTVS	3.385	O[Ru@]12OC(=O)O[Ru@@]1(O)N(CN2c3ccc(F)cc3)c4ccc(F)cc4
SMILES	CACTVS	3.385	O[Ru]12OC(=O)O[Ru]1(O)N(CN2c3ccc(F)cc3)c4ccc(F)cc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(ccc1N2CN([Ru]3([Ru]2(OC(=O)O3)O)O)c4ccc(cc4)F)F
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1N2CN([Ru]3([Ru]2(OC(=O)O3)O)O)c4ccc(cc4)F)F

222415

PDB entries from 2024-07-10

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