Structural Complex
Chemical ID: B6F
IUPAC Name: [(1,2,3,4,5-eta)-cyclopentadienyl]{(1,2,3,4,5-eta)-1-[6-(6-{5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamido}hexanamido)hexanoyl]cyclopentadienyl}iron
Formal Charge: ?
Type: NON-POLYMER
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(CCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCCCCC(=O)[c-]12->[Fe]3456789(<-[cH]%10[cH]->3[cH]->4[cH-]->5[cH]->6%10)<-[cH]([cH]->7[cH]->81)[cH]->92
InChI: InChI=1S/C27H41N4O4S.C5H4.Fe/c32-22(20-11-5-6-12-20)13-3-1-9-17-28-24(33)15-4-2-10-18-29-25(34)16-8-7-14-23-26-21(19-36-23)30-27(35)31-26;1-2-4-5-3-1;/h5-6,11-12,21,23,26H,1-4,7-10,13-19H2,(H,28,33)(H,29,34)(H2,30,31,35);1-4H;/q2*-1;/t21-,23-,26-;;/m0../s1
InChI Key: GTJYTXFBVXZACA-WOZYLDAHSA-N
Physiochemical Descriptor:
Formula: C32 H46 Fe N4 O4 S
Molecular weight: 638.642
Hydrogen Bond Acceptor: 5
Hydrogen Bond Donor: 4
Rotatable Bonds: 18
Heavy Atoms: 42
Systematic name
Program Version Descriptor
ACDLabs 14.52 [(1,2,3,4,5-eta)-cyclopentadienyl]{(1,2,3,4,5-eta)-1-[6-(6-{5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamido}hexanamido)hexanoyl]cyclopentadienyl}iron
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 O=C1NC2C(CCCCC(=O)NCCCCCC(=O)NCCCCCC(=O)C34[CH]5=[CH]6[CH]7=[CH]3[Fe]56735674[CH]4=[CH]3[CH]5=[CH]6C47)SCC2N1
InChI InChI 1.06 InChI=1S/C27H41N4O4S.C5H5.Fe/c32-22(20-11-5-6-12-20)13-3-1-9-17-28-24(33)15-4-2-10-18-29-25(34)16-8-7-14-23-26-21(19-36-23)30-27(35)31-26;1-2-4-5-3-1;/h5-6,11-12,21,23,26H,1-4,7-10,13-19H2,(H,28,33)(H,29,34)(H2,30,31,35);1-5H;/t21-,23-,26-;;/m0../s1
InChIKey InChI 1.06 RAXZGMXFTJQTHZ-WOZYLDAHSA-N
SMILES_CANONICAL CACTVS 3.385 O=C(CCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCCCCC(=O)C3([Fe]C4C=CC=C4)C=CC=C3
SMILES CACTVS 3.385 O=C(CCCCCNC(=O)CCCC[CH]1SC[CH]2NC(=O)N[CH]12)NCCCCCC(=O)C3([Fe]C4C=CC=C4)C=CC=C3
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)NCCCCCC(=O)NCCCCCC(=O)C34[CH]5=[CH]6[Fe]5378913([CH]6=[CH]74)[CH]4=[CH]8C9[CH]1=[CH]34)NC(=O)N2
SMILES OpenEye OEToolkits 3.1.0.0 C1C2C(C(S1)CCCCC(=O)NCCCCCC(=O)NCCCCCC(=O)C34[CH]5=[CH]6[Fe]5378913([CH]6=[CH]74)[CH]4=[CH]8C9[CH]1=[CH]34)NC(=O)N2
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