Structural Complex
Chemical ID: A1ICD
IUPAC Name: tetraaqua{N-methyl-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]-N-[(1,10-phenanthrolin-4-yl-kappa~2~N~1~,N~10~)methyl]pentanamide}nickel(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)NCc1cc[n]2->[Ni]<-[n]3cccc4ccc1c2c43
InChI: InChI=1S/C23H25N5O2S.Ni/c29-19(6-2-1-5-18-22-17(13-31-18)27-23(30)28-22)26-12-15-9-11-25-21-16(15)8-7-14-4-3-10-24-20(14)21;/h3-4,7-11,17-18,22H,1-2,5-6,12-13H2,(H,26,29)(H2,27,28,30);/q-2;+2/t17-,18-,22-;/m0./s1
InChI Key: RMEVRMMAODQILD-JIXBSQRZSA-N
Physiochemical Descriptor:
Formula: C24 H35 N5 Ni O6 S
Molecular weight: 580.323
Hydrogen Bond Acceptor: 5
Hydrogen Bond Donor: 2
Rotatable Bonds: 8
Heavy Atoms: 37
Systematic name
Program Version Descriptor
ACDLabs 14.52 tetraaqua{N-methyl-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]-N-[(1,10-phenanthrolin-4-yl-kappa~2~N~1~,N~10~)methyl]pentanamide}nickel(2+)
OpenEye OEToolkits 3.1.0.0 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}-methyl-~{N}-[[15,15,15,15-tetrakis($l^{3}-oxidanyl)-1,12-diazonia-15$l^{6}-nickelatetracyclo[10.2.1.0^{5,14}.0^{8,13}]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-4-yl]methyl]pentanamide
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 O=C1NC2C(CCCCC(=O)N(C)Cc3cc[n+]4c5c6c(ccc53)ccc[n+]6[Ni]4([OH2])([OH2])([OH2])[OH2])SCC2N1
InChI InChI 1.06 InChI=1S/C24H27N5O2S.Ni.4H2O/c1-29(20(30)7-3-2-6-19-23-18(14-32-19)27-24(31)28-23)13-16-10-12-26-22-17(16)9-8-15-5-4-11-25-21(15)22;;;;;/h4-5,8-12,18-19,23H,2-3,6-7,13-14H2,1H3,(H2,27,28,31);;4*1H2/q;+2;;;;/t18-,19-,23-;;;;;/m0...../s1
InChIKey InChI 1.06 XKVBDPPLWZIPLU-ZJHXQHFDSA-N
SMILES_CANONICAL CACTVS 3.385 O.O.O.O.CN(Cc1cc[n+]2[Ni][n+]3cccc4ccc1c2c34)C(=O)CCCC[C@@H]5SC[C@@H]6NC(=O)N[C@H]56
SMILES CACTVS 3.385 O.O.O.O.CN(Cc1cc[n+]2[Ni][n+]3cccc4ccc1c2c34)C(=O)CCCC[CH]5SC[CH]6NC(=O)N[CH]56
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 CN(Cc1cc[n+]2c3c1ccc4c3[n+](ccc4)[Ni]2([OH2])([OH2])([OH2])[OH2])C(=O)CCCC[C@H]5[C@@H]6[C@H](CS5)NC(=O)N6
SMILES OpenEye OEToolkits 3.1.0.0 CN(Cc1cc[n+]2c3c1ccc4c3[n+](ccc4)[Ni]2([OH2])([OH2])([OH2])[OH2])C(=O)CCCCC5C6C(CS5)NC(=O)N6
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