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ATS : Summary
Code ![](/pdbe/static/images/help.png)
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ATS
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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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GAMMA-ARSONO-BETA, GAMMA-METHYLENEADENOSINE-5'-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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C11 H18 As N5 O12 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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549.156 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 |
10.04 |
O=[As](O)(O)CP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O |
SMILES
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CACTVS |
3.341 |
Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)C[As](O)(O)=O)[CH](O)[CH]3O |
SMILES
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OpenEye OEToolkits |
1.5.0 |
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(C[As](=O)(O)O)O)O)O)N |
Canonical SMILES
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CACTVS |
3.341 |
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)C[As](O)(O)=O)[C@@H](O)[C@H]3O |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(C[As](=O)(O)O)O)O)O)N |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C11H18AsN5O12P2/c13-9-6-10(15-3-14-9)17(4-16-6)11-8(19)7(18)5(28-11)1-27-31(25,26)29-30(23,24)2-12(20,21)22/h3-5,7-8,11,18-19H,1-2H2,(H,23,24)(H,25,26)(H2,13,14,15)(H2,20,21,22)/t5-,7-,8-,11-/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | KHQOAQLQNLUEQN-IOSLPCCCSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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49 (31 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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2001-03-28
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Last modified at ![](/pdbe/static/images/help.png)
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2011-06-04
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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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