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BWJ : Summary
Code ![](/pdbe/static/images/help.png)
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BWJ
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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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{[(3,5-dichlorophenyl)amino]methylene}bis(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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C7 H9 Cl2 N O6 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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336.003 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 |
c1c(Cl)cc(NC(P(O)(O)=O)P(O)(=O)O)cc1Cl |
SMILES
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CACTVS |
3.385 |
O[P](O)(=O)C(Nc1cc(Cl)cc(Cl)c1)[P](O)(O)=O |
SMILES
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OpenEye OEToolkits |
2.0.6 |
c1c(cc(cc1Cl)Cl)NC(P(=O)(O)O)P(=O)(O)O |
Canonical SMILES
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CACTVS |
3.385 |
O[P](O)(=O)C(Nc1cc(Cl)cc(Cl)c1)[P](O)(O)=O |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
c1c(cc(cc1Cl)Cl)NC(P(=O)(O)O)P(=O)(O)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C7H9Cl2NO6P2/c8-4-1-5(9)3-6(2-4)10-7(17(11,12)13)18(14,15)16/h1-3,7,10H,(H2,11,12,13)(H2,14,15,16) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | ALPQLQJFTUXTFT-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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27 (18 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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2017-08-30
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Last modified at ![](/pdbe/static/images/help.png)
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2019-01-11
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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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