ISDA: 1XUJ

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: BOZ

IUPAC Name: BIS(5-AMIDINO-BENZIMIDAZOLYL)METHANONE ZINC

Formal Charge: 2

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1c2[nH]c3ccccc3[n]2->[Zn+2]<-[n]2c1[nH]c1ccccc12

InChI: ?

InChI Key: ?

Physiochemical Descriptor:

Formula: C17 H14 N8 O Zn

Molecular weight: 411.755

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 6

Rotatable Bonds: 4

Heavy Atoms: 27

Systematic name

Program	Version	Descriptor
OpenEye/Lexichem	1.4	[5-(diaminomethyl)-2-[[6-(diaminomethyl)-1H-benzoimidazol-2-yl]carbonyl]-3H-benzoimidazol-1-yl]zinc
ACDLabs	14.52	[2,2'-carbonyldi(1H-1,3-benzimidazole-6-carboximidamide-kappaN~3~)]zinc(2+)

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	N=C(N)c1ccc2n3[Zn+2]n4c5ccc(cc5[NH]c4C(=O)c3[NH]c2c1)C(=N)N
InChI	InChI	1.06	InChI=1S/C17H14N8O.Zn/c18-14(19)7-1-3-9-11(5-7)24-16(22-9)13(26)17-23-10-4-2-8(15(20)21)6-12(10)25-17;/h1-6H,(H3,18,19)(H3,20,21)(H,22,24)(H,23,25);/q;+2
InChIKey	InChI	1.06	HVBTUCVMJFLBRU-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	[Zn++].NC(=N)c1ccc2nc([nH]c2c1)C(=O)c3[nH]c4cc(ccc4n3)C(N)=N
SMILES	CACTVS	3.385	[Zn++].NC(=N)c1ccc2nc([nH]c2c1)C(=O)c3[nH]c4cc(ccc4n3)C(N)=N
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	[H]/N=C(\N)/c1cc2c(cc1)[N]3=C(N2)C(=O)C4=[N]([Zn+2]3)c5c(cc(cc5)/C(=N/[H])/N)N4
SMILES	OpenEye OEToolkits	3.1.0.0	c1cc2c(cc1C(=N)N)NC3=[N]2[Zn+2][N]4=C(C3=O)Nc5c4ccc(c5)C(=N)N