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7TE : Summary
Code ![](/pdbe/static/images/help.png)
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7TE
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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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(S)-({[(3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxyoxolan-3-yl]oxy}methyl)phosphinic acid
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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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C10 H14 N5 O6 P
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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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331.222 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)COC1COC(n2cnc3c(N)ncnc32)C1O |
SMILES
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CACTVS |
3.385 |
Nc1ncnc2n(cnc12)[CH]3OC[CH](OC[P](O)(O)=O)[CH]3O |
SMILES
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OpenEye OEToolkits |
2.0.7 |
c1nc(c2c(n1)n(cn2)C3C(C(CO3)OCP(=O)(O)O)O)N |
Canonical SMILES
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CACTVS |
3.385 |
Nc1ncnc2n(cnc12)[C@@H]3OC[C@H](OC[P](O)(O)=O)[C@H]3O |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@H](CO3)OCP(=O)(O)O)O)N |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C10H14N5O6P/c11-8-6-9(13-2-12-8)15(3-14-6)10-7(16)5(1-20-10)21-4-22(17,18)19/h2-3,5,7,10,16H,1,4H2,(H2,11,12,13)(H2,17,18,19)/t5-,7+,10+/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | BXHBMXLCBPCKJC-WVBSTYLSSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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36 (22 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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2021-08-19
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Last modified at ![](/pdbe/static/images/help.png)
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2022-08-24
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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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