ISDA: 4FIL

Structural Complex

Chemical ID: 0UE

IUPAC Name: Ferrioxamine B

Formal Charge: ?

Type: NON-POLYMER

Physiochemical Descriptor:

Formula: C25 H45 Fe N6 O8

Molecular weight: 613.505

Hydrogen Bond Acceptor: 9

Hydrogen Bond Donor: 3

Rotatable Bonds: 28

Heavy Atoms: 40

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	[N-(5-aminopentyl)-N-(hydroxy-kappaO)-N'-{5-[(hydroxy-kappaO){4-[(5-{(hydroxy-kappaO)[1-(oxo-kappaO)ethyl]amino}pentyl)amino]-4-oxo-1-(oxo-kappaO)butyl}amino]pentyl}butanediamidato(3-)-kappaO~1~]iron

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C2NCCCCCN5O[Fe]314(ON(C(=O1)CC2)CCCCCNC(=O)CCC(=O3)N(O4)CCCCCN)O=C5C
InChI	InChI	1.03	InChI=1S/C25H45N6O8.Fe/c1-21(32)29(37)18-9-3-6-16-27-22(33)12-14-25(36)31(39)20-10-4-7-17-28-23(34)11-13-24(35)30(38)19-8-2-5-15-26;/h2-20,26H2,1H3,(H,27,33)(H,28,34);/q-3;+3
InChIKey	InChI	1.03	SRMBQCVUAVULDJ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	CC1=O\|[Fe]2\|345\|O=C(CCC(=O)NCCCCC[N@@](O2)C(=O\|3)CCC(=O)NCCCCC[N@]1O4)N(CCCCCN)O5
SMILES	CACTVS	3.370	CC1=O\|[Fe]2\|345\|O=C(CCC(=O)NCCCCC[N](O2)C(=O\|3)CCC(=O)NCCCCC[N]1O4)N(CCCCCN)O5
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CC1=O[Fe]2345O=C(CCC(=O)NCCCCCN1O2)N(O3)CCCCCNC(=O)CCC(=O4)N(O5)CCCCCN
SMILES	OpenEye OEToolkits	1.7.6	CC1=O[Fe]2345O=C(CCC(=O)NCCCCCN1O2)N(O3)CCCCCNC(=O)CCC(=O4)N(O5)CCCCCN