Structural Complex
Chemical ID: B9F
IUPAC Name: [(1,2,3,4,5-eta)-cyclopentadienyl][(1,2,3,4,5-eta)-2-{(1S)-1-hydroxy-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentyl}cyclopentadienyl]iron
Formal Charge: ?
Type: NON-POLYMER
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C1N[C@H]2[C@H](CS[C@H]2CCCCC[c]23->[Fe]456789%10(<-[cH]%11[cH]->4[cH]->5[cH-]->6[cH]->7%11)<-[cH]([cH]->8[cH-]->92)[cH]->%103)N1
InChI: InChI=1S/C15H20N2OS.C5H4.Fe/c18-15-16-12-10-19-13(14(12)17-15)9-3-1-2-6-11-7-4-5-8-11;1-2-4-5-3-1;/h4-5,7,12-14H,1-3,6,9-10H2,(H2,16,17,18);1-4H;/q2*-1;/t12-,13-,14-;;/m0../s1
InChI Key: DYJYSXNZNTZNQG-PAALKQLMSA-N
Physiochemical Descriptor:
Formula: C20 H26 Fe N2 O2 S
Molecular weight: 414.343
Hydrogen Bond Acceptor: 3
Hydrogen Bond Donor: 3
Rotatable Bonds: 7
Heavy Atoms: 26
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.4 (3~{a}~{S},4~{S},6~{a}~{R})-4-[(5~{S})-5-ferrocen-1-yl-5-oxidanyl-pentyl]-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-2-one
ACDLabs 14.52 [(1,2,3,4,5-eta)-cyclopentadienyl][(1,2,3,4,5-eta)-2-{(1S)-1-hydroxy-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentyl}cyclopentadienyl]iron
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 O=C1NC2C(CCCCC(O)C34=[CH]5[CH]6=[CH]7C3[Fe]389%105674[CH]4=[CH]3[CH]8=[CH]9C4%10)SCC2N1
InChI InChI 1.06 InChI=1S/C15H21N2O2S.C5H5.Fe/c18-12(10-5-1-2-6-10)7-3-4-8-13-14-11(9-20-13)16-15(19)17-14;1-2-4-5-3-1;/h1-2,5-6,11-14,18H,3-4,7-9H2,(H2,16,17,19);1-5H;/t11-,12-,13-,14-;;/m0../s1
InChIKey InChI 1.06 ZYEYPNBFMRLUKC-MIZLAOAMSA-N
SMILES_CANONICAL CACTVS 3.385 O[C@@H](CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)C3=CC=C[C@@H]3[Fe]C4C=CC=C4
SMILES CACTVS 3.385 O[CH](CCCC[CH]1SC[CH]2NC(=O)N[CH]12)C3=CC=C[CH]3[Fe]C4C=CC=C4
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 C1[C@H]2[C@@H]([C@@H](S1)CCCC[C@@H](C34=[CH]5[Fe]3678913([CH]5=[CH]6C74)[CH]4=[CH]8C9[CH]1=[CH]34)O)NC(=O)N2
SMILES OpenEye OEToolkits 3.1.0.0 C1C2C(C(S1)CCCCC(C34=[CH]5[Fe]3678913([CH]5=[CH]6C74)[CH]4=[CH]8C9[CH]1=[CH]34)O)NC(=O)N2
Feedback Form
Name
Email
Institute
Feedback