ISDA: 9HQK

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: FCE

IUPAC Name: FERRICHROME

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: C27 H42 Fe N9 O12

Molecular weight: 740.520

Hydrogen Bond Acceptor: 12

Hydrogen Bond Donor: 6

Rotatable Bonds: 18

Heavy Atoms: 49

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	(cyclo{glycylglycyl-N~5~-(hydroxy-kappaO)-N~5~-[1-(oxo-kappaO)ethyl]-L-ornithyl-N~5~-(hydroxy-kappaO)-N~5~-[1-(oxo-kappaO)ethyl]-L-ornithyl-N~5~-(hydroxy-kappaO)-N~5~-[1-(oxo-kappaO)ethyl]-L-ornithylglycyl})iron

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C1NCC(=O)NCC(=O)NCC(=O)NC5C(=O)NC3C(=O)NC1CCCN6O[Fe]24(O=C(N(O2)CCC3)C)(O=C(N(O4)CCC5)C)O=C6C
InChI	InChI	1.03	InChI=1S/C27H42N9O12.Fe/c1-16(37)34(46)10-4-7-19-25(43)30-14-23(41)28-13-22(40)29-15-24(42)31-20(8-5-11-35(47)17(2)38)26(44)33-21(27(45)32-19)9-6-12-36(48)18(3)39;/h19-21H,4-15H2,1-3H3,(H,28,41)(H,29,40)(H,30,43)(H,31,42)(H,32,45)(H,33,44);/q-3;+3/t19-,20-,21-;/m0./s1
InChIKey	InChI	1.03	GGUNGDGGXMHBMJ-OCIDDWSYSA-N
SMILES_CANONICAL	CACTVS	3.370	CC1=O\|[Fe]2\|345\|O=C(C)[N@@](CCC[C@@H]6NC(=O)[C@H](CCC[N@@](O2)C(=O\|3)C)NC(=O)[C@H](CCC[N@@]1O4)NC(=O)CNC(=O)CNC(=O)CNC6=O)O5
SMILES	CACTVS	3.370	CC1=O\|[Fe]2\|345\|O=C(C)[N](CCC[CH]6NC(=O)[CH](CCC[N](O2)C(=O\|3)C)NC(=O)[CH](CCC[N]1O4)NC(=O)CNC(=O)CNC(=O)CNC6=O)O5
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CC1=O[Fe]2345O=C(N(O2)CCC[C@H]6C(=O)NC(CCCN(O3)C(=O4)C)C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](CCCN1O5)C(=O)N6)C
SMILES	OpenEye OEToolkits	1.7.6	CC1=O[Fe]2345O=C(N(O2)CCCC6C(=O)NCC(=O)NCC(=O)NCC(=O)NC(CCCN1O3)C(=O)NC(CCCN(O4)C(=O5)C)C(=O)N6)C

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