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0L7 : Summary
Code ![](/pdbe/static/images/help.png)
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0L7
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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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2-amino-5-(5-aminopent-1-yn-1-yl)-7-{2-deoxy-5-O-[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-erythro-pentofuranosyl}-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one
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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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C16 H24 N5 O13 P3
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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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587.309 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=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2c1N=C(N)NC(=O)c1c(C#CCCCN)c2)CC3O |
SMILES
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CACTVS |
3.370 |
NCCCC#Cc1cn([CH]2C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2)c3N=C(N)NC(=O)c13 |
SMILES
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OpenEye OEToolkits |
1.7.6 |
c1c(c2c(n1C3CC(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)N=C(NC2=O)N)C#CCCCN |
Canonical SMILES
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CACTVS |
3.370 |
NCCCC#Cc1cn([C@H]2C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2)c3N=C(N)NC(=O)c13 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
c1c(c2c(n1[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)N=C(NC2=O)N)C#CCCCN |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C16H24N5O13P3/c17-5-3-1-2-4-9-7-21(14-13(9)15(23)20-16(18)19-14)12-6-10(22)11(32-12)8-31-36(27,28)34-37(29,30)33-35(24,25)26/h7,10-12,22H,1,3,5-6,8,17H2,(H,27,28)(H,29,30)(H2,24,25,26)(H3,18,19,20,23)/t10-,11+,12+/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | XIWGGMXHUSVMFH-QJPTWQEYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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61 (37 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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2012-02-08
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Last modified at ![](/pdbe/static/images/help.png)
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2012-05-11
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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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