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Summary Geometry Related PDB entries

DWC

Summary

Name:	PYRIDOCARBAZOLE CYCLOPENTADIENYL OS(CO) COMPLEX
Formula:	C23 H13 N3 O4 Os
Formal charge:	null
Formula weight:	585.597 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	(carbonyl-kappaC)[(1,2,3,4,5-eta)-cyclopentadienyl][(12S)-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~]osmium(2+)

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Oc1cc2c3c4c5c(ccc[n+]5[Os]5678(C#[O+])(n4c2cc1)[CH]1=[CH]5[CH]6=[CH]7C18)c1c3C(=O)NC1=O
InChI	InChI	1.06	InChI=1S/C17H9N3O3.C5H5.CO.Os/c21-7-3-4-10-9(6-7)11-13-12(16(22)20-17(13)23)8-2-1-5-18-14(8)15(11)19-10;1-2-4-5-3-1;1-2;/h1-6H,(H3,18,19,20,21,22,23);1-5H;;/q;;+1;+2/p-1
InChIKey	InChI	1.06	VFLWLCRWCOKUEX-UHFFFAOYSA-M
SMILES_CANONICAL	CACTVS	3.385	Oc1ccc2n3c4c(c2c1)c5C(=O)NC(=O)c5c6ccc[n+](c46)[Os]3(C#[O+])C7C=CC=C7
SMILES	CACTVS	3.385	Oc1ccc2n3c4c(c2c1)c5C(=O)NC(=O)c5c6ccc[n+](c46)[Os]3(C#[O+])C7C=CC=C7
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1cc2c3c(c4c5cc(ccc5n6c4c2[n+](c1)[Os]67891([CH]2=[CH]7C8[CH]9=[CH]12)C#[O+])O)C(=O)NC3=O
SMILES	OpenEye OEToolkits	3.1.0.0	c1cc2c3c(c4c5cc(ccc5n6c4c2[n+](c1)[Os]67891([CH]2=[CH]7C8[CH]9=[CH]12)C#[O+])O)C(=O)NC3=O

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