Structural Complex
Chemical ID: QG1
IUPAC Name: {5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]-N-(2-{[(pyridin-2-yl)methyl][(pyridin-2-yl-kappaN)methyl]amino-kappaN}ethyl)pentanamide}iron(2+)
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[NH](Cc1ccccn1)->[Fe]<-[n]1ccccc1
InChI: ?
InChI Key: ?
Physiochemical Descriptor:
Formula: C24 H32 Fe N6 O2 S
Molecular weight: 524.460
Hydrogen Bond Acceptor: 6
Hydrogen Bond Donor: 3
Rotatable Bonds: 12
Heavy Atoms: 34
Systematic name
Program Version Descriptor
ACDLabs 12.01 {5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]-N-(2-{[(pyridin-2-yl)methyl][(pyridin-2-yl-kappaN)methyl]amino-kappaN}ethyl)pentanamide}iron(2+)
OpenEye OEToolkits 2.0.7 5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]-~{N}-[2-[8-(pyridin-2-ylmethyl)-1,8-diazonia-9$l^{2}-ferrabicyclo[4.3.0]nona-1,3,5-trien-8-yl]ethyl]pentanamide
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 12.01 C12NC(=O)NC1CSC2CCCCC(NCC[N+]5(Cc3ncccc3)Cc4cccc[n+]4[Fe]5)=O
InChI InChI 1.03 InChI=1S/C24H32N6O2S.Fe/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;/h3-8,11-12,20-21,23H,1-2,9-10,13-17H2,(H,27,31)(H2,28,29,32);/q;+2/t20-,21-,23-;/m0./s1
InChIKey InChI 1.03 JVSBDQWKOIBQHU-XCZLHMEYSA-N
SMILES_CANONICAL CACTVS 3.385 [Fe][n+]1ccccc1CN(CCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)Cc4ccccn4
SMILES CACTVS 3.385 [Fe][n+]1ccccc1CN(CCNC(=O)CCCC[CH]2SC[CH]3NC(=O)N[CH]23)Cc4ccccn4
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 c1ccnc(c1)C[N+]2(Cc3cccc[n+]3[Fe]2)CCNC(=O)CCCC[C@H]4[C@@H]5[C@H](CS4)NC(=O)N5
SMILES OpenEye OEToolkits 2.0.7 c1ccnc(c1)C[N+]2(Cc3cccc[n+]3[Fe]2)CCNC(=O)CCCCC4C5C(CS4)NC(=O)N5
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