Structural Complex
Chemical ID: A1H1T
IUPAC Name: [5-[2-(dipyridin-2-ylamino)ethanoylamino]pentyl-[4-[5-[[4-[5-[ethanoyl(oxidanyl)amino]pentylamino]-4-oxidanylidene-butanoyl]-oxidanyl-amino]pentylamino]-4-oxidanylidene-butanoyl]amino]oxyiron
Formal Charge: ?
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: c1ccc(Nc2ccccn2)nc1
InChI: InChI=1S/C10H9N3/c1-3-7-11-9(5-1)13-10-6-2-4-8-12-10/h1-8H,(H,11,12,13)
InChI Key: HMMPCBAWTWYFLR-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C37 H56 Fe N9 O9
Molecular weight: 826.740
Hydrogen Bond Acceptor: 12
Hydrogen Bond Donor: 5
Rotatable Bonds: 32
Heavy Atoms: 56
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 [5-[2-(dipyridin-2-ylamino)ethanoylamino]pentyl-[4-[5-[[4-[5-[ethanoyl(oxidanyl)amino]pentylamino]-4-oxidanylidene-butanoyl]-oxidanyl-amino]pentylamino]-4-oxidanylidene-butanoyl]amino]oxyiron
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C37H56N9O9.Fe/c1-30(47)44(53)26-12-2-7-23-40-33(48)17-19-36(51)45(54)27-13-3-8-24-41-34(49)18-20-37(52)46(55)28-14-4-9-25-42-35(50)29-43(31-15-5-10-21-38-31)32-16-6-11-22-39-32;/h5-6,10-11,15-16,21-22,53-54H,2-4,7-9,12-14,17-20,23-29H2,1H3,(H,40,48)(H,41,49)(H,42,50);/q-1;+2
InChIKey InChI 1.06 PDSBGDXNBJXCEB-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 CC(=O)[N@@]1CCCCCNC(=O)CCC(=O)[N@]2CCCCCNC(=O)CCC(=O)N(CCCCCNC(=O)CN(c3ccccn3)c4ccccn4)O[Fe+3]([OH-]1)[OH-]2
SMILES CACTVS 3.385 CC(=O)[N]1CCCCCNC(=O)CCC(=O)[N]2CCCCCNC(=O)CCC(=O)N(CCCCCNC(=O)CN(c3ccccn3)c4ccccn4)O[Fe+3]([OH-]1)[OH-]2
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 CC1=O[Fe+3]2345[OH-]N1CCCCCNC(=O)CCC(=O2)N([OH-]3)CCCCCNC(=O)CCC(=O4)N(O5)CCCCCNC(=O)CN(c6ccccn6)c7ccccn7
SMILES OpenEye OEToolkits 3.1.0.0 CC1=O[Fe+3]2345[OH-]N1CCCCCNC(=O)CCC(=O2)N([OH-]3)CCCCCNC(=O)CCC(=O4)N(O5)CCCCCNC(=O)CN(c6ccccn6)c7ccccn7
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