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04X : Summary
Code
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04X
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One-letter code
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X
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Molecule name
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(2S)-5-(morpholin-4-ylmethyl)-1,2,3,6-tetrahydropyridine-2-carboxylic acid
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Systematic names
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Formula
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C11 H18 N2 O3
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Formal charge
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0
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Molecular weight
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226.272 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O=C(O)C1NCC(=CC1)CN2CCOCC2 |
SMILES
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CACTVS |
3.385 |
OC(=O)[CH]1CC=C(CN1)CN2CCOCC2 |
SMILES
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OpenEye OEToolkits |
1.9.2 |
C1COCCN1CC2=CCC(NC2)C(=O)O |
Canonical SMILES
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CACTVS |
3.385 |
OC(=O)[C@@H]1CC=C(CN1)CN2CCOCC2 |
Canonical SMILES
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OpenEye OEToolkits |
1.9.2 |
C1COCCN1CC2=CC[C@H](NC2)C(=O)O |
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IUPAC InChI | InChI=1S/C11H18N2O3/c14-11(15)10-2-1-9(7-12-10)8-13-3-5-16-6-4-13/h1,10,12H,2-8H2,(H,14,15)/t10-/m0/s1 |
IUPAC InChI key | IIQVKGCHPWVHMA-JTQLQIEISA-N |
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wwPDB Information |
Atom count
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34 (16 without Hydrogen)
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Polymer type
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Amino Acid
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Type description
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L-PEPTIDE LINKING
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Type code
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ATOMP
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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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2014-06-19
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Last modified at
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2023-11-03
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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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