ISDA: 1QFF

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: FCI

IUPAC Name: FERRICROCIN-IRON

Formal Charge: ?

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CN1

InChI: InChI=1S/C12H18N6O6/c19-7-1-13-8(20)2-15-10(22)4-17-12(24)6-18-11(23)5-16-9(21)3-14-7/h1-6H2,(H,13,20)(H,14,19)(H,15,22)(H,16,21)(H,17,24)(H,18,23)

InChI Key: YQCHGEGWXGRIGP-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C28 H44 Fe N9 O13

Molecular weight: 770.546

Hydrogen Bond Acceptor: 13

Hydrogen Bond Donor: 7

Rotatable Bonds: 20

Heavy Atoms: 51

Systematic name

Program	Version	Descriptor

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C28H44N9O13.Fe/c1-16(39)35(48)10-4-7-19-25(44)29-14-24(43)32-22(15-38)26(45)30-13-23(42)31-20(8-5-11-36(49)17(2)40)27(46)34-21(28(47)33-19)9-6-12-37(50)18(3)41;/h19-22,38H,4-15H2,1-3H3,(H,29,44)(H,30,45)(H,31,42)(H,32,43)(H,33,47)(H,34,46);/q-3;+3/t19-,20-,21-,22+;/m0./s1
InChIKey	InChI	1.06	FNBCUYMSQPYITB-AFXYHRJJSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(=O)[N@]1CCC[C@@H]2NC(=O)CNC(=O)[C@@H](CO)NC(=O)CNC(=O)[C@@H]3CCC[N@](O[Fe](O1)O[N@@](CCC[C@H](NC2=O)C(=O)N3)C(=O)C)C(=O)C
SMILES	CACTVS	3.385	CC(=O)[N]1CCC[CH]2NC(=O)CNC(=O)[CH](CO)NC(=O)CNC(=O)[CH]3CCC[N](O[Fe](O1)O[N](CCC[CH](NC2=O)C(=O)N3)C(=O)C)C(=O)C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC1=O[Fe]2345O=C(N(O2)CCC[C@H]6C(=O)NCC(=O)N[C@@H](C(=O)NCC(=O)N[C@@H](CCCN1O3)C(=O)N[C@@H](CCCN(O4)C(=O5)C)C(=O)N6)CO)C
SMILES	OpenEye OEToolkits	2.0.7	CC1=O[Fe]2345O=C(N(O2)CCCC6C(=O)NCC(=O)NC(C(=O)NCC(=O)NC(CCCN1O3)C(=O)NC(CCCN(O4)C(=O5)C)C(=O)N6)CO)C

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