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P70 : Summary
Code ![](/pdbe/static/images/help.png)
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P70
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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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(E)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-L-phenylalanine
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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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C17 H19 N2 O7 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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394.316 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 |
C(=O)(O)C(\N=C\c1c(c(C)ncc1COP(O)(O)=O)O)Cc2ccccc2 |
SMILES
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CACTVS |
3.385 |
Cc1ncc(CO[P](O)(O)=O)c(C=N[CH](Cc2ccccc2)C(O)=O)c1O |
SMILES
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OpenEye OEToolkits |
2.0.6 |
Cc1c(c(c(cn1)COP(=O)(O)O)C=NC(Cc2ccccc2)C(=O)O)O |
Canonical SMILES
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CACTVS |
3.385 |
Cc1ncc(CO[P](O)(O)=O)c(C=N[C@@H](Cc2ccccc2)C(O)=O)c1O |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/[C@@H](Cc2ccccc2)C(=O)O)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C17H19N2O7P/c1-11-16(20)14(13(8-18-11)10-26-27(23,24)25)9-19-15(17(21)22)7-12-5-3-2-4-6-12/h2-6,8-9,15,20H,7,10H2,1H3,(H,21,22)(H2,23,24,25)/b19-9+/t15-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | HMZRFMUDSWAGSO-OMPOGXFXSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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46 (27 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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2018-06-22
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Last modified at ![](/pdbe/static/images/help.png)
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2018-10-05
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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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