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Y66 : Summary
Code ![](/pdbe/static/images/help.png)
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Y66
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One-letter code ![](/pdbe/static/images/help.png)
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X
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Molecule name ![](/pdbe/static/images/help.png)
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[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S,3R,4R)-2,3,4-trihydroxy-5-[(1R,3S,3aS,13R)-1-hydroxy-10,11-dimethyl-3-{4-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl}-4,6-dioxo-2,3,5,6-tetrahydro-1H-benzo[g]pyrrolo[2,1-e]pteridin-8(4H)-yl]pentyl dihydrogen diphosphate
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Systematic names ![](/pdbe/static/images/help.png)
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Formula ![](/pdbe/static/images/help.png)
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C40 H46 N12 O17 P2 S
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Formal charge ![](/pdbe/static/images/help.png)
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0
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Molecular weight ![](/pdbe/static/images/help.png)
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1060.876 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
Cc1nnc(NC(=O)c2ccc(cc2)C2CC(O)N3c4cc(C)c(C)cc4N(CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC4OC(n5cnc6c(N)ncnc65)C(O)C4O)C4=NC(=O)NC(=O)C432)s1 |
SMILES
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CACTVS |
3.385 |
Cc1sc(NC(=O)c2ccc(cc2)[CH]3C[CH](O)N4c5cc(C)c(C)cc5N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]6O[CH]([CH](O)[CH]6O)n7cnc8c(N)ncnc78)C9=NC(=O)NC(=O)[C]349)nn1 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
Cc1cc2c(cc1C)N3C(CC(C34C(=O)NC(=O)N=C4N2CC(C(C(COP(=O)(O)OP(=O)(O)OCC5C(C(C(O5)n6cnc7c6ncnc7N)O)O)O)O)O)c8ccc(cc8)C(=O)Nc9nnc(s9)C)O |
Canonical SMILES
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CACTVS |
3.385 |
Cc1sc(NC(=O)c2ccc(cc2)[C@@H]3C[C@@H](O)N4c5cc(C)c(C)cc5N(C[C@@H](O)[C@@H](O)[C@@H](O)CO[P](O)(=O)O[P](O)(=O)OC[C@H]6O[C@H]([C@H](O)[C@@H]6O)n7cnc8c(N)ncnc78)C9=NC(=O)NC(=O)[C@@]349)nn1 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
Cc1cc2c(cc1C)N3[C@@H](C[C@H]([C@]34C(=O)NC(=O)N=C4N2C[C@H]([C@H]([C@H](COP(=O)(O)OP(=O)(O)OC[C@@H]5[C@H]([C@H]([C@@H](O5)n6cnc7c6ncnc7N)O)O)O)O)O)c8ccc(cc8)C(=O)Nc9nnc(s9)C)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C40H46N12O17P2S/c1-16-8-22-23(9-17(16)2)52-27(55)10-21(19-4-6-20(7-5-19)34(59)45-39-49-48-18(3)72-39)40(52)36(46-38(61)47-37(40)60)50(22)11-24(53)29(56)25(54)12-66-70(62,63)69-71(64,65)67-13-26-30(57)31(58)35(68-26)51-15-44-28-32(41)42-14-43-33(28)51/h4-9,14-15,21,24-27,29-31,35,53-58H,10-13H2,1-3H3,(H,62,63)(H,64,65)(H2,41,42,43)(H,45,49,59)(H,47,60,61)/t21-,24+,25-,26+,27+,29+,30+,31+,35+,40-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | SKBAOTRWYXLZLI-ONKGDOPGSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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118 (72 without Hydrogen)
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Polymer type ![](/pdbe/static/images/help.png)
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Bound ligand
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Type description ![](/pdbe/static/images/help.png)
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non-polymer
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Type code ![](/pdbe/static/images/help.png)
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HETAIN
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Is modified ![](/pdbe/static/images/help.png)
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No
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Standard parent ![](/pdbe/static/images/help.png)
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Not Assigned
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Defined at ![](/pdbe/static/images/help.png)
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2023-01-06
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Last modified at ![](/pdbe/static/images/help.png)
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2024-06-21
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Status ![](/pdbe/static/images/help.png)
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Released
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Obsoleted ![](/pdbe/static/images/help.png)
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Not Assigned
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