ISDA: 7KBZ

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: KM3

IUPAC Name: {N-(4-{bis[(pyridin-2-yl-kappaN)methyl]amino-kappaN}butyl)-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide}iron(3+)

Formal Charge: ?

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCCC[NH2]->[Fe](<-[n]1ccccc1)<-[n]1ccccc1

InChI: ?

InChI Key: ?

Physiochemical Descriptor:

Formula: C26 H36 Fe N6 O2 S

Molecular weight: 552.513

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 3

Rotatable Bonds: 14

Heavy Atoms: 36

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	{N-(4-{bis[(pyridin-2-yl-kappaN)methyl]amino-kappaN}butyl)-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide}iron(3+)

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C1NC2C(N1)C(SC2)CCCCC(NCCCC[N+]35[Fe]([n+]4ccccc4C3)[n+]6ccccc6C5)=O
InChI	InChI	1.03	InChI=1S/C26H36N6O2S.Fe/c33-24(12-2-1-11-23-25-22(19-35-23)30-26(34)31-25)29-15-7-8-16-32(17-20-9-3-5-13-27-20)18-21-10-4-6-14-28-21;/h3-6,9-10,13-14,22-23,25H,1-2,7-8,11-12,15-19H2,(H,29,33)(H2,30,31,34);/q;+3/t22-,23-,25-;/m0./s1
InChIKey	InChI	1.03	BLSJCACNFKSTBA-LTWAPREQSA-N
SMILES_CANONICAL	CACTVS	3.385	O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCCCN3Cc4cccc[n+]4[Fe][n+]5ccccc5C3
SMILES	CACTVS	3.385	O=C(CCCC[CH]1SC[CH]2NC(=O)N[CH]12)NCCCCN3Cc4cccc[n+]4[Fe][n+]5ccccc5C3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc[n+]2c(c1)C[N+]3([Fe]2[n+]4ccccc4C3)CCCCNC(=O)CCCC[C@H]5[C@@H]6[C@H](CS5)NC(=O)N6
SMILES	OpenEye OEToolkits	2.0.7	c1cc[n+]2c(c1)C[N+]3([Fe]2[n+]4ccccc4C3)CCCCNC(=O)CCCCC5C6C(CS5)NC(=O)N6

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