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M43 : Summary
Code
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M43
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One-letter code
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X
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Molecule name
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(17[2]S)-17[2]-methylthio-coenzyme F43
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Systematic names
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Formula
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C43 H53 N6 Ni O13 S
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Formal charge
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1
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Molecular weight
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952.672 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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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 |
SMILES
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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
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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 |
Canonical SMILES
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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 |
Canonical SMILES
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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 |
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IUPAC InChI | 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 |
IUPAC InChI key | UOYNURPVGLQPFO-AEEVBHTRSA-M |
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wwPDB Information |
Atom count
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117 (64 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2011-09-29
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Last modified at
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2011-11-25
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Status
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Released
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Obsoleted
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Not Assigned
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