ISDA: 6GOH

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: F7T

IUPAC Name: alkylated sulphonate-N,N-pyridylbenzimidazole-Pt complex

Formal Charge: ?

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(-c2[nH]c3ccccc3[nH]2)[nH]c1

InChI: ?

InChI Key: ?

Physiochemical Descriptor:

Formula: C15 H15 Cl2 N3 O3 Pt S

Molecular weight: 583.347

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 1

Rotatable Bonds: 6

Heavy Atoms: 25

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(SP-4-3)-dichlorido{3-[2-(pyridin-2-yl-kappaN)-1H-1,3-benzimidazol-1-yl-kappaN~3~]propane-1-sulfonato}platinum(2+)
OpenEye OEToolkits	3.1.0.0	3-[16,16-bis(chloranyl)-8-aza-1,15-diazonia-16$l^{4}-platinatetracyclo[7.7.0.0^{2,7}.0^{10,15}]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaen-8-yl]propane-1-sulfonic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=S(=O)(O)CCCn1c2ccccc2[n+]2c1c1cccc[n+]1[Pt]2(Cl)Cl
InChI	InChI	1.06	InChI=1S/C15H15N3O3S.2ClH.Pt/c19-22(20,21)11-5-10-18-14-8-2-1-6-12(14)17-15(18)13-7-3-4-9-16-13;;;/h1-4,6-9H,5,10-11H2,(H,19,20,21);2*1H;/q;;;+4/p-2
InChIKey	InChI	1.06	IZMHGJJPSRRFIR-UHFFFAOYSA-L
SMILES_CANONICAL	CACTVS	3.385	O[S](=O)(=O)CCCn1c2ccccc2[n+]3c1c4cccc[n+]4[Pt]3(Cl)Cl
SMILES	CACTVS	3.385	O[S](=O)(=O)CCCn1c2ccccc2[n+]3c1c4cccc[n+]4[Pt]3(Cl)Cl
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1ccc2c(c1)n(c-3[n+]2[Pt]([n+]4c3cccc4)(Cl)Cl)CCCS(=O)(=O)O
SMILES	OpenEye OEToolkits	3.1.0.0	c1ccc2c(c1)n(c-3[n+]2[Pt]([n+]4c3cccc4)(Cl)Cl)CCCS(=O)(=O)O