Structural Complex
Chemical ID: QG4
IUPAC Name: {N-(2-{bis[(pyridin-2-yl-kappaN)methyl]amino-kappaN}ethyl)-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide}(triaza-1,2-dien-2-ium-1-ide-kappaN~1~)iron(4+)
Formal Charge: ?
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCC[NH2]->[Fe](<-[n]1ccccc1)<-[n]1ccccc1
InChI: ?
InChI Key: ?
Physiochemical Descriptor:
Formula: C24 H33 Fe N9 O2 S
Molecular weight: 567.488
Hydrogen Bond Acceptor: 7
Hydrogen Bond Donor: 4
Rotatable Bonds: 12
Heavy Atoms: 37
Systematic name
Program Version Descriptor
ACDLabs 12.01 {N-(2-{bis[(pyridin-2-yl-kappaN)methyl]amino-kappaN}ethyl)-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide}(triaza-1,2-dien-2-ium-1-ide-kappaN~1~)iron(4+)
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 12.01 O=C1NC2C(N1)C(SC2)CCCCC(NCC[N+]43Cc6[n+]([Fe]3([n+]5c(C4)cccc5)\N=[N+]=N)cccc6)=O
InChI InChI 1.03 InChI=1S/C24H32N6O2S.Fe.HN3/c31-22(10-2-1-9-21-23-20(17-33-21)28-24(32)29-23)27-13-14-30(15-18-7-3-5-11-25-18)16-19-8-4-6-12-26-19;;1-3-2/h3-8,11-12,20-21,23H,1-2,9-10,13-17H2,(H,27,31)(H2,28,29,32);;1H/q;+4;/t20-,21-,23-;;/m0../s1
InChIKey InChI 1.03 NPUCPLAKXVBABZ-VPTGAVHVSA-N
SMILES_CANONICAL CACTVS 3.385 N=[N+]=N[Fe]1[n+]2ccccc2CN(CCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)Cc5cccc[n+]15
SMILES CACTVS 3.385 N=[N+]=N[Fe]1[n+]2ccccc2CN(CCNC(=O)CCCC[CH]3SC[CH]4NC(=O)N[CH]34)Cc5cccc[n+]15
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 c1cc[n+]2c(c1)C[N+]3([Fe]2([n+]4ccccc4C3)N=[N+]=N)CCNC(=O)CCCC[C@H]5[C@@H]6[C@H](CS5)NC(=O)N6
SMILES OpenEye OEToolkits 2.0.7 c1cc[n+]2c(c1)C[N+]3([Fe]2([n+]4ccccc4C3)N=[N+]=N)CCNC(=O)CCCCC5C6C(CS5)NC(=O)N6
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