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CRN : Summary
Code
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CRN
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One-letter code
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X
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Molecule name
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N-[(E)-AMINO(IMINO)METHYL]-N-METHYLGLYCINE
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Synonyms
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CREATINE
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Systematic names
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Formula
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C4 H9 N3 O2
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Formal charge
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0
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Molecular weight
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131.133 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)CN(C(=[N@H])N)C |
SMILES
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CACTVS |
3.341 |
CN(CC(O)=O)C(N)=N |
SMILES
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OpenEye OEToolkits |
1.5.0 |
CN(CC(=O)O)C(=N)N |
Canonical SMILES
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CACTVS |
3.341 |
CN(CC(O)=O)C(N)=N |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
CN(CC(=O)O)C(=N)N |
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IUPAC InChI | InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9) |
IUPAC InChI key | CVSVTCORWBXHQV-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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18 (9 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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2003-12-30
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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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