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D70 : Summary
Code ![](/pdbe/static/images/help.png)
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D70
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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-dihydroxytetrahydrofuran-2-yl]methyl (2R,3S,4S)-2,3,4-trihydroxy-5-[(4aS,10aS)-4a-[(1S,3E)-3-imino-1-phenylpentyl]-7,8-dimethyl-2,4-dioxo-1,3,4,4a,5,10a-hexahydrobenzo[g]pteridin-10(2H)-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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C38 H50 N10 O15 P2
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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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948.809 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 |
O=C2NC(=O)NC4N(c1cc(c(cc1NC24C(c3ccccc3)CC(=[N@H])CC)C)C)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC7OC(n6cnc5c(ncnc56)N)C(O)C7O |
SMILES
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CACTVS |
3.385 |
CCC(=N)C[CH](c1ccccc1)[C]23Nc4cc(C)c(C)cc4N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]5O[CH]([CH](O)[CH]5O)n6cnc7c(N)ncnc67)[CH]2NC(=O)NC3=O |
SMILES
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OpenEye OEToolkits |
1.7.6 |
CCC(=N)CC(c1ccccc1)C23C(NC(=O)NC2=O)N(c4cc(c(cc4N3)C)C)CC(C(C(COP(=O)(O)OP(=O)(O)OCC5C(C(C(O5)n6cnc7c6ncnc7N)O)O)O)O)O |
Canonical SMILES
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CACTVS |
3.385 |
CCC(=N)C[C@@H](c1ccccc1)[C@]23Nc4cc(C)c(C)cc4N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(=O)O[P](O)(=O)OC[C@H]5O[C@H]([C@H](O)[C@@H]5O)n6cnc7c(N)ncnc67)[C@@H]2NC(=O)NC3=O |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
CCC(=N)C[C@@H](c1ccccc1)[C@]23[C@@H](NC(=O)NC2=O)N(c4cc(c(cc4N3)C)C)C[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 |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C38H50N10O15P2/c1-4-21(39)12-22(20-8-6-5-7-9-20)38-35(44-37(55)45-36(38)54)47(24-11-19(3)18(2)10-23(24)46-38)13-25(49)29(51)26(50)14-60-64(56,57)63-65(58,59)61-15-27-30(52)31(53)34(62-27)48-17-43-28-32(40)41-16-42-33(28)48/h5-11,16-17,22,25-27,29-31,34-35,39,46,49-53H,4,12-15H2,1-3H3,(H,56,57)(H,58,59)(H2,40,41,42)(H2,44,45,54,55)/b39-21+/t22-,25-,26+,27+,29-,30+,31+,34+,35-,38-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | MOIGHOAOYPRHPC-DYEICOIISA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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115 (65 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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2014-08-05
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Last modified at ![](/pdbe/static/images/help.png)
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2014-09-05
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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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