Structural Complex
Chemical ID: H57
IUPAC Name: [(1,2,3,4,5-eta)-cyclopentadienyl]{(1,2,3,4,5-eta)-3-[({2-[(2S,3S,4R,5S)-3,4-dihydroxy-5-methylpyrrolidin-2-yl]ethyl}amino)methyl]cyclopentadienyl}iron
Formal Charge: ?
Type: NON-POLYMER
Substructure
Substruture Type: MurckoScaffold
SMILES: C1CN[C@@H](CCNC[c]23->[Fe]456789%10(<-[cH]%11[cH]->4[cH]->5[cH-]->6[cH]->7%11)<-[cH]([cH]->82)[cH-]->9[cH]->%103)C1
InChI: InChI=1S/C12H18N2.C5H4.Fe/c1-2-5-11(4-1)10-13-9-7-12-6-3-8-14-12;1-2-4-5-3-1;/h1,4-5,12-14H,3,6-10H2;1-4H;/q2*-1;/t12-;;/m1../s1
InChI Key: YSWDCLSTTYAJNF-CURYUGHLSA-N
Physiochemical Descriptor:
Formula: C18 H26 Fe N2 O2
Molecular weight: 358.256
Hydrogen Bond Acceptor: 4
Hydrogen Bond Donor: 4
Rotatable Bonds: 8
Heavy Atoms: 23
Systematic name
Program Version Descriptor
OpenEye OEToolkits 1.7.6 cyclopenta-2,4-dien-1-yl-[3-[[2-[5-methyl-3,4-bis(oxidanyl)pyrrolidin-2-yl]ethylamino]methyl]cyclopenta-2,4-dien-1-yl]iron
ACDLabs 14.52 [(1,2,3,4,5-eta)-cyclopentadienyl]{(1,2,3,4,5-eta)-3-[({2-[(2S,3S,4R,5S)-3,4-dihydroxy-5-methylpyrrolidin-2-yl]ethyl}amino)methyl]cyclopentadienyl}iron
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 CC1NC(CCNCC=23[CH]4=[CH]5C6[CH]=2[Fe]27895463[CH]3=[CH]2[CH]7=[CH]8C39)C(O)C1O
InChI InChI 1.06 InChI=1S/C13H21N2O2.C5H5.Fe/c1-9-12(16)13(17)11(15-9)6-7-14-8-10-4-2-3-5-10;1-2-4-5-3-1;/h2-5,9,11-17H,6-8H2,1H3;1-5H;/t9-,11-,12+,13-;;/m0../s1
InChIKey InChI 1.06 ZWSGRBUXVKPKCO-IMFJELSCSA-N
SMILES_CANONICAL CACTVS 3.385 C[C@@H]1N[C@@H](CCNCC2=C[C@H]([Fe]C3C=CC=C3)C=C2)[C@H](O)[C@@H]1O
SMILES CACTVS 3.385 C[CH]1N[CH](CCNCC2=C[CH]([Fe]C3C=CC=C3)C=C2)[CH](O)[CH]1O
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 C[C@H]1[C@H]([C@H]([C@@H](N1)CCNCC23=[CH]4[Fe]2567891([C@@H]4[CH]5=[CH]63)[CH]2=[CH]7C8[CH]9=[CH]12)O)O
SMILES OpenEye OEToolkits 3.1.0.0 CC1C(C(C(N1)CCNCC23=[CH]4[Fe]2567891([CH]3=[CH]5C64)[CH]2=[CH]7C8[CH]9=[CH]12)O)O
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