ISDA: 6ENK

BJ5
NA

Structural Complex

Chemical ID: BJ5

IUPAC Name: desferrioxamine 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

Chemical Descriptors

Type	Program	Version	Descriptor
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	3.385	CC(=O)[N@]1CCCCCNC(=O)CCC(=O)[N@@]2CCCCCNC(=O)CCC(=O)N(CCCCCN)O[Fe](O1)O2
SMILES	CACTVS	3.385	CC(=O)[N]1CCCCCNC(=O)CCC(=O)[N]2CCCCCNC(=O)CCC(=O)N(CCCCCN)O[Fe](O1)O2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CC1=O[Fe]2345O=C(CCC(=O)NCCCCCN1O2)N(O3)CCCCCNC(=O)CCC(=O4)N(O5)CCCCCN
SMILES	OpenEye OEToolkits	2.0.6	CC1=O[Fe]2345O=C(CCC(=O)NCCCCCN1O2)N(O3)CCCCCNC(=O)CCC(=O4)N(O5)CCCCCN