Structural Complex
Chemical ID: M43
IUPAC Name: (17[2]S)-17[2]-methylthio-coenzyme F43
Formal Charge: ?
Type: NON-POLYMER
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C1CC2CC3=[N]4->[Ni@SP1]56<-[N]7=C(CC[C@@H]7C[C@]24N1)C[C@@H]1C[C@@H]2CCC(=O)/C(=C4\CC/C(=C/3)[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: C43 H53 N6 Ni O13 S
Molecular weight: 952.672
Hydrogen Bond Acceptor: 17
Hydrogen Bond Donor: 7
Rotatable Bonds: 19
Heavy Atoms: 64
Systematic name
Program Version Descriptor
ACDLabs 12.01 {3,3',3''-[(1R,3S,4S,5S,8R,11S,13S,17S,18S,22S,23S,29S)-5-(2-amino-2-oxoethyl)-18,29-bis(carboxymethyl)-5,23-dimethyl-13-(methylsulfanyl)-14,25-dioxo-9,26,27,28,30-pentaazaheptacyclo[19.5.1.1~3,6~.1~8,11~.1~16,19~.0~1,23~.0~10,15~]triaconta-6(30),9,15,19,21(27)-pentaene-4,17,22-triyl-kappa~4~N~9~,N~27~,N~28~,N~30~]tripropanoato}nickel(1+) (non-preferred name)
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 12.01 O=C(O)CC%10c1n6C(=C9C8=N7C(CC4=N3[Ni+]67n2c(c1)C(C5(CC(=O)NC25CC3C(CCC(=O)O)C4(C)CC(=O)N)C)CCC(=O)O)C(CC(=O)O)C8CC(SC)C9=O)C%10CCC(=O)O
InChI InChI 1.03 InChI=1S/C43H54N6O13S.Ni/c1-41(16-30(44)50)22(5-8-33(54)55)27-15-43-42(2,17-31(51)49-43)23(6-9-34(56)57)26(48-43)13-24-19(11-35(58)59)18(4-7-32(52)53)38(46-24)37-39-21(10-28(63-3)40(37)62)20(12-36(60)61)25(47-39)14-29(41)45-27;/h13,18-23,25,27-28H,4-12,14-17H2,1-3H3,(H9,44,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62);/q;+2/p-1/t18-,19-,20-,21-,22+,23+,25+,27-,28-,41-,42-,43-;/m0./s1
InChIKey InChI 1.03 UOYNURPVGLQPFO-AEEVBHTRSA-M
SMILES_CANONICAL CACTVS 3.370 CS[C@H]1C[C@H]2[C@H](CC(O)=O)[C@H]3CC4=N5|[Ni+]|67|N3=C2C(=C8[C@@H](CCC(O)=O)[C@H](CC(O)=O)C(=CC9=N|6[C@@]%10(C[C@H]5[C@@H](CCC(O)=O)[C@]4(C)CC(N)=O)NC(=O)C[C@@]%10(C)[C@@H]9CCC(O)=O)[N@]78)C1=O
SMILES CACTVS 3.370 CS[CH]1C[CH]2[CH](CC(O)=O)[CH]3CC4=N5|[Ni+]|67|N3=C2C(=C8[CH](CCC(O)=O)[CH](CC(O)=O)C(=CC9=N|6[C]%10(C[CH]5[CH](CCC(O)=O)[C]4(C)CC(N)=O)NC(=O)C[C]%10(C)[CH]9CCC(O)=O)[N]78)C1=O
SMILES_CANONICAL OpenEye OEToolkits 1.7.2 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(=C9C1=[N]7[C@H](C5)[C@H]([C@@H]1C[C@@H](C9=O)SC)CC(=O)O)[C@H]([C@@H]8CC(=O)O)CCC(=O)O)(C)CC(=O)N)CCC(=O)O
SMILES OpenEye OEToolkits 1.7.2 CC12CC(=O)NC13CC4C(C(C5=[N]4[Ni+]67[N]3=C(C2CCC(=O)O)C=C8N6C(=C9C1=[N]7C(C5)C(C1CC(C9=O)SC)CC(=O)O)C(C8CC(=O)O)CCC(=O)O)(C)CC(=O)N)CCC(=O)O
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