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4CS : Summary
Code
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4CS
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One-letter code
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X
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Molecule name
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(4S)-2-METHYL-1,4,5,6-TETRAHYDROPYRIMIDINE-4-CARBOXYLIC ACID
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Synonyms
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ECTOINE
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Systematic names
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Formula
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C6 H10 N2 O2
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Formal charge
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0
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Molecular weight
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142.156 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)C1N=C(NCC1)C |
SMILES
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CACTVS |
3.341 |
CC1=N[CH](CCN1)C(O)=O |
SMILES
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OpenEye OEToolkits |
1.5.0 |
CC1=NC(CCN1)C(=O)O |
Canonical SMILES
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CACTVS |
3.341 |
CC1=N[C@@H](CCN1)C(O)=O |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
CC1=N[C@@H](CCN1)C(=O)O |
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IUPAC InChI | InChI=1S/C6H10N2O2/c1-4-7-3-2-5(8-4)6(9)10/h5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1 |
IUPAC InChI key | WQXNXVUDBPYKBA-YFKPBYRVSA-N |
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wwPDB Information |
Atom count
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20 (10 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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2007-06-15
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Last modified at
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2021-03-01
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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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