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T93 : Summary
Code ![](/pdbe/static/images/help.png)
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T93
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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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[[(4-hexoxypyridin-2-yl)amino]-phosphono-methyl]phosphonic 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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C12 H22 N2 O7 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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368.26 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
CCCCCCOc1ccnc(NC([P](O)(O)=O)[P](O)(O)=O)c1 |
SMILES
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OpenEye OEToolkits |
2.0.6 |
CCCCCCOc1ccnc(c1)NC(P(=O)(O)O)P(=O)(O)O |
Canonical SMILES
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CACTVS |
3.385 |
CCCCCCOc1ccnc(NC([P](O)(O)=O)[P](O)(O)=O)c1 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
CCCCCCOc1ccnc(c1)NC(P(=O)(O)O)P(=O)(O)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C12H22N2O7P2/c1-2-3-4-5-8-21-10-6-7-13-11(9-10)14-12(22(15,16)17)23(18,19)20/h6-7,9,12H,2-5,8H2,1H3,(H,13,14)(H2,15,16,17)(H2,18,19,20) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | NXVHNJBPVOSZAP-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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45 (23 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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2017-10-03
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Last modified at ![](/pdbe/static/images/help.png)
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2018-09-21
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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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