ISDA: 9FW3

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1IRY

IUPAC Name: Mycobactin S

Formal Charge: ?

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc2C3=[N](->[Fe](<-[O]=C4CCCCCN4)<-[O-]c2c1)CCO3

InChI: InChI=1S/C9H9NO2.C6H11NO.Fe/c11-8-4-2-1-3-7(8)9-10-5-6-12-9;8-6-4-2-1-3-5-7-6;/h1-4,11H,5-6H2;1-5H2,(H,7,8);/p-1

InChI Key: SMZIUSOTALQGOA-UHFFFAOYSA-M

Physiochemical Descriptor:

Formula: C46 H70 Fe N5 O10

Molecular weight: 908.920

Hydrogen Bond Acceptor: 11

Hydrogen Bond Donor: 2

Rotatable Bonds: 35

Heavy Atoms: 62

Systematic name

Program	Version	Descriptor

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C46H71N5O10.Fe/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30-42(54)50(58)31-24-23-28-38(48-43(55)39-34-60-44(49-39)36-26-20-21-29-40(36)52)46(57)61-35(2)33-41(53)47-37-27-22-25-32-51(59)45(37)56;/h19-21,26,29-30,35,37-39,52H,3-18,22-25,27-28,31-34H2,1-2H3,(H,47,53)(H,48,55);/q-2;+6/p-1/b30-19+;/t35-,37+,38+,39-;/m1./s1
InChIKey	InChI	1.06	WIDLAQIWGHKGKG-VVKRVUJQSA-M
SMILES_CANONICAL	CACTVS	3.385	CCCCCCCCCCCCCCCCC/C=C/C(=O)[N@]1CCCC[C@@H]2NC(=O)[C@H]3COC(=N3)c4ccccc4O[Fe+3](O1)O[N@]5CCCC[C@H](NC(=O)C[C@@H](C)OC2=O)C5=O
SMILES	CACTVS	3.385	CCCCCCCCCCCCCCCCCC=CC(=O)[N]1CCCC[CH]2NC(=O)[CH]3COC(=N3)c4ccccc4O[Fe+3](O1)O[N]5CCCC[CH](NC(=O)C[CH](C)OC2=O)C5=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCCCCCCCCCCCCCCCC/C=C/C1=O[Fe+3]2345[N]6=C(c7ccccc7O2)OC[C@@H]6C(=O)N[C@@H](CCCCN1O3)C(=O)O[C@@H](CC(=O)N[C@H]8CCCCN(C8=O4)O5)C
SMILES	OpenEye OEToolkits	2.0.7	CCCCCCCCCCCCCCCCCC=CC1=O[Fe+3]2345[N]6=C(c7ccccc7O2)OCC6C(=O)NC(CCCCN1O3)C(=O)OC(CC(=O)NC8CCCCN(C8=O4)O5)C