M43
Summary
| Name: | (17[2]S)-17[2]-methylthio-coenzyme F43 |
| Formula: | C43 H53 N6 Ni O13 S |
| Formal charge: | 1 |
| Formula weight: | 952.672 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| 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 |
