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PPD : Summary
Code ![](/pdbe/static/images/help.png)
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PPD
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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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2-[(3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YLMETHYLENE)-AMINO]-SUCCINIC ACID
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Synonyms ![](/pdbe/static/images/help.png)
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PYRIDOXYL-ASPARTIC ACID-5-MONOPHOSPHATE
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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 H17 N2 O9 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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364.245 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=C(O)CC(C(=O)O)NCc1c(cnc(c1O)C)COP(=O)(O)O |
SMILES
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CACTVS |
3.341 |
Cc1ncc(CO[P](O)(O)=O)c(CN[CH](CC(O)=O)C(O)=O)c1O |
SMILES
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OpenEye OEToolkits |
1.5.0 |
Cc1c(c(c(cn1)COP(=O)(O)O)CNC(CC(=O)O)C(=O)O)O |
Canonical SMILES
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CACTVS |
3.341 |
Cc1ncc(CO[P](O)(O)=O)c(CN[C@@H](CC(O)=O)C(O)=O)c1O |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@@H](CC(=O)O)C(=O)O)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C12H17N2O9P/c1-6-11(17)8(4-14-9(12(18)19)2-10(15)16)7(3-13-6)5-23-24(20,21)22/h3,9,14,17H,2,4-5H2,1H3,(H,15,16)(H,18,19)(H2,20,21,22)/t9-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | UKHLSCZNRCHWTM-VIFPVBQESA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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41 (24 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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1999-07-08
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Last modified at ![](/pdbe/static/images/help.png)
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2020-06-17
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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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