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5PA : Summary
Code
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5PA
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One-letter code
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X
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Molecule name
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N-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-Y-LMETHYL]-1-AMINO-CYCLOPROPANECARBOXYLIC ACID
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Systematic names
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Formula
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C12 H17 N2 O7 P
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Formal charge
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0
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Molecular weight
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332.246 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=C(O)C2(NCc1c(cnc(c1O)C)COP(=O)(O)O)CC2 |
SMILES
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CACTVS |
3.341 |
Cc1ncc(CO[P](O)(O)=O)c(CNC2(CC2)C(O)=O)c1O |
SMILES
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OpenEye OEToolkits |
1.5.0 |
Cc1c(c(c(cn1)COP(=O)(O)O)CNC2(CC2)C(=O)O)O |
Canonical SMILES
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CACTVS |
3.341 |
Cc1ncc(CO[P](O)(O)=O)c(CNC2(CC2)C(O)=O)c1O |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
Cc1c(c(c(cn1)COP(=O)(O)O)CNC2(CC2)C(=O)O)O |
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IUPAC InChI | InChI=1S/C12H17N2O7P/c1-7-10(15)9(5-14-12(2-3-12)11(16)17)8(4-13-7)6-21-22(18,19)20/h4,14-15H,2-3,5-6H2,1H3,(H,16,17)(H2,18,19,20) |
IUPAC InChI key | ZMHRUAWWUAOOQN-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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39 (22 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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1999-10-21
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Last modified at
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2020-06-17
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Status
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Released
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Obsoleted
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Not Assigned
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