Structural Complex
Chemical ID: A1EQF
IUPAC Name: (5~{S},16~{S})-16-[2-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]ethylamino]-2,11,12,17-tetraoxa-5,8-diaza-1$l^{4}-manganatricyclo[6.3.3.3^{1,5}]heptadecane-3,10,13-trione
Formal Charge: ?
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C1CCC(=O)N1
InChI: InChI=1S/C4H5NO2/c6-3-1-2-4(7)5-3/h1-2H2,(H,5,6,7)
InChI Key: KZNICNPSHKQLFF-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C16 H22 Mn N4 O9
Molecular weight: 469.305
Hydrogen Bond Acceptor: 12
Hydrogen Bond Donor: 1
Rotatable Bonds: 16
Heavy Atoms: 30
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 (5~{S},16~{S})-16-[2-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]ethylamino]-2,11,12,17-tetraoxa-5,8-diaza-1$l^{4}-manganatricyclo[6.3.3.3^{1,5}]heptadecane-3,10,13-trione
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C16H25N4O9.Mn/c21-11(17-3-4-20-12(22)1-2-13(20)23)7-18(8-14(24)25)5-6-19(9-15(26)27)10-16(28)29;/h11,17H,1-10H2,(H,24,25)(H,26,27)(H,28,29);/q-1;+4/p-3/t11-;/m0./s1
InChIKey InChI 1.06 MONZMKOQRHPWJD-MERQFXBCSA-K
SMILES_CANONICAL CACTVS 3.385 O=C1C[N@]2CCN3CC(=O)O[Mn](O[C@@H](C2)NCCN4C(=O)CCC4=O)(O1)OC(=O)C3
SMILES CACTVS 3.385 O=C1C[N]2CCN3CC(=O)O[Mn](O[CH](C2)NCCN4C(=O)CCC4=O)(O1)OC(=O)C3
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 C1CC(=O)N(C1=O)CCN[C@@H]2C[N@@]3CCN4CC(=O)O[Mn](O2)(OC(=O)C3)OC(=O)C4
SMILES OpenEye OEToolkits 2.0.7 C1CC(=O)N(C1=O)CCNC2CN3CCN4CC(=O)O[Mn](O2)(OC(=O)C3)OC(=O)C4
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