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590 : Summary
Code ![](/pdbe/static/images/help.png)
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590
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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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9-[2-azido-2-deoxy-5-O-({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}sulfamoyl)-beta-D-arabinofuranosyl]-9H-purin-6-amine
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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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C20 H27 N11 O7 S2
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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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597.628 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=C1NC2C(SCC2N1)CCCCC(=O)NS(=O)(=O)OCC5OC(n3c4ncnc(N)c4nc3)C(\N=[N+]=[N-])C5O |
SMILES
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CACTVS |
3.385 |
Nc1ncnc2n(cnc12)[CH]3O[CH](CO[S](=O)(=O)NC(=O)CCCC[CH]4SC[CH]5NC(=O)N[CH]45)[CH](O)[CH]3N=[N+]=[N-] |
SMILES
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OpenEye OEToolkits |
1.9.2 |
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COS(=O)(=O)NC(=O)CCCCC4C5C(CS4)NC(=O)N5)O)N=[N+]=[N-])N |
Canonical SMILES
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CACTVS |
3.385 |
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[S](=O)(=O)NC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]45)[C@@H](O)[C@@H]3N=[N+]=[N-] |
Canonical SMILES
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OpenEye OEToolkits |
1.9.2 |
c1nc(c2c(n1)n(cn2)[C@H]3C([C@@H]([C@H](O3)COS(=O)(=O)NC(=O)CCCC[C@H]4[C@@H]5[C@H](CS4)NC(=O)N5)O)N=[N+]=[N-])N |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C20H27N11O7S2/c21-17-15-18(24-7-23-17)31(8-25-15)19-14(28-30-22)16(33)10(38-19)5-37-40(35,36)29-12(32)4-2-1-3-11-13-9(6-39-11)26-20(34)27-13/h7-11,13-14,16,19,33H,1-6H2,(H,29,32)(H2,21,23,24)(H2,26,27,34)/t9-,10+,11-,13-,14-,16+,19+/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | UYTYJXXHSCNPCG-ROPJLRCXSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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67 (40 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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2015-02-04
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Last modified at ![](/pdbe/static/images/help.png)
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2015-08-28
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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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