Structural Complex
Chemical ID: HBF
IUPAC Name: ferrocene homobiotin derivative
Formal Charge: ?
Type: NON-POLYMER
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C1N[C@H]2[C@H](CS[C@H]2CCCC/C=C/[C]23[Fe]456789%10(<-[CH](=[CH]->42)[CH]->5=[CH]->63)<-[cH]2[cH]->7[cH]->8[cH-]->9[cH]->%102)N1
InChI: InChI=1S/C16H17N2OS.C5H4.Fe/c19-16-17-13-11-20-14(15(13)18-16)10-4-2-1-3-7-12-8-5-6-9-12;1-2-4-5-3-1;/h3,7,13-15H,1-2,4,10-11H2,(H2,17,18,19);1-4H;/q;-1;/t13-,14-,15-;;/m0../s1
InChI Key: RTKRBAPJDNCPIE-VZXRKJOKSA-N
Physiochemical Descriptor:
Formula: C21 H26 Fe N2 O S
Molecular weight: 410.354
Hydrogen Bond Acceptor: 2
Hydrogen Bond Donor: 2
Rotatable Bonds: 7
Heavy Atoms: 26
Systematic name
Program Version Descriptor
ACDLabs 14.52 (eta~5~-cyclopentadienyl)[(1,2,3,4,5-eta)-1-{(1E)-6-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]hex-1-en-1-yl}cyclopentadienyl]ferrate(1-)
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 O=C1NC2C(CCCC/C=C/C34[CH]5=[CH]6[CH]7=[CH]3[Fe]56735674[CH-]4[CH]3=[CH]5[CH]6=[CH]47)SCC2N1
InChI InChI 1.06 InChI=1S/C16H21N2OS.C5H5.Fe/c19-16-17-13-11-20-14(15(13)18-16)10-4-2-1-3-7-12-8-5-6-9-12;1-2-4-5-3-1;/h3,5-9,13-15H,1-2,4,10-11H2,(H2,17,18,19);1-5H;/q;-1;/t13-,14-,15-;;/m0../s1
InChIKey InChI 1.06 QNCQHKPVPQBIIN-VZXRKJOKSA-N
SMILES_CANONICAL CACTVS 3.385 [Fe]C1(\C=C\CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)C=CC=C1.[CH-]4C=CC=C4
SMILES CACTVS 3.385 [Fe]C1(C=CCCCC[CH]2SC[CH]3NC(=O)N[CH]23)C=CC=C1.[CH-]4C=CC=C4
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 C1[C@H]2[C@@H]([C@@H](S1)CCCCC=CC34[CH]5=[CH]6[Fe]5378913([CH]6=[CH]74)[CH-]4[CH]8=[CH]9[CH]1=[CH]34)NC(=O)N2
SMILES OpenEye OEToolkits 3.1.0.0 C1C2C(C(S1)CCCCC=CC34[CH]5=[CH]6[Fe]5378913([CH]6=[CH]74)[CH-]4[CH]8=[CH]9[CH]1=[CH]34)NC(=O)N2
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