Structural Complex
Chemical ID: F43
IUPAC Name: FACTOR 430
Formal Charge: ?
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C1CC2CC3=[N]4->[Ni]56<-[N]7=C(CCC7CC24N1)CC1CC2CCC(=O)C(=C4CCC(=C3)[N-]->54)C2=[N]->61
InChI: InChI=1S/C25H29N5O2.Ni/c31-21-6-1-13-7-18-10-15-2-3-17(26-15)12-25-14(9-22(32)30-25)8-19(29-25)11-16-4-5-20(27-16)23(21)24(13)28-18;/h11,13-14,17-18H,1-10,12H2,(H2,27,28,29,30,31,32);/p-1/t13-,14+,17+,18-,25-;/m0./s1
InChI Key: OJOAKHUYNKPWMU-DEJFZIJVSA-M
Physiochemical Descriptor:
Formula: C42 H51 N6 Ni O13
Molecular weight: 906.580
Hydrogen Bond Acceptor:
Hydrogen Bond Donor:
Rotatable Bonds:
Heavy Atoms:
Systematic name
Program Version Descriptor
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.03 InChI=1S/C42H52N6O13.Ni/c1-40(16-30(43)50)22(5-9-33(54)55)27-15-42-41(2,17-31(51)48-42)23(6-10-34(56)57)26(47-42)13-24-20(11-35(58)59)19(4-8-32(52)53)39(45-24)37-28(49)7-3-18-21(12-36(60)61)25(46-38(18)37)14-29(40)44-27;/h13,18-23,25,27H,3-12,14-17H2,1-2H3,(H9,43,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61);/q;+2/p-1/t18-,19-,20-,21-,22+,23+,25+,27-,40-,41-,42-;/m0./s1
InChIKey InChI 1.03 XLFIRMYGVLUNOY-SXMZNAGASA-M
SMILES_CANONICAL CACTVS 3.385 C[C@]1(CC(N)=O)[C@H](CCC(O)=O)[C@@H]2C[C@]34NC(=O)C[C@@]3(C)[C@H](CCC(O)=O)C5=N4|[Ni+]|67|N2=C1C[C@H]8N|6=C9[C@@H](CCC(=O)C9=C%10[C@@H](CCC(O)=O)[C@H](CC(O)=O)C(=C5)[N@@]7%10)[C@@H]8CC(O)=O
SMILES CACTVS 3.385 C[C]1(CC(N)=O)[CH](CCC(O)=O)[CH]2C[C]34NC(=O)C[C]3(C)[CH](CCC(O)=O)C5=N4|[Ni+]|67|N2=C1C[CH]8N|6=C9[CH](CCC(=O)C9=C%10[CH](CCC(O)=O)[CH](CC(O)=O)C(=C5)[N]7%10)[CH]8CC(O)=O
SMILES_CANONICAL OpenEye OEToolkits 1.7.6 C[C@@]12CC(=O)N[C@@]13C[C@H]4[C@H]([C@](C5=[N]4[Ni+]67[N]3=C([C@H]2CCC(=O)O)C=C8N6C(=C9C(=O)CC[C@@H]1C9=[N]7[C@H](C5)[C@H]1CC(=O)O)[C@H]([C@@H]8CC(=O)O)CCC(=O)O)(C)CC(=O)N)CCC(=O)O
SMILES OpenEye OEToolkits 1.7.6 CC12CC(=O)NC13CC4C(C(C5=[N]4[Ni+]67[N]3=C(C2CCC(=O)O)C=C8N6C(=C9C(=O)CCC1C9=[N]7C(C5)C1CC(=O)O)C(C8CC(=O)O)CCC(=O)O)(C)CC(=O)N)CCC(=O)O
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