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ASE : Summary
Code
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ASE
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One-letter code
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X
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Molecule name
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N-ACETYL SEROTONIN
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Systematic names
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Formula
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C12 H14 N2 O2
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Formal charge
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0
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Molecular weight
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218.252 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=C(NCCc2c1cc(O)ccc1nc2)C |
SMILES
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CACTVS |
3.341 |
CC(=O)NCCc1c[nH]c2ccc(O)cc12 |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
CC(=O)NCCc1c[nH]c2c1cc(cc2)O |
Canonical SMILES
|
CACTVS |
3.341 |
CC(=O)NCCc1c[nH]c2ccc(O)cc12 |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
CC(=O)NCCc1c[nH]c2c1cc(cc2)O |
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IUPAC InChI | InChI=1S/C12H14N2O2/c1-8(15)13-5-4-9-7-14-12-3-2-10(16)6-11(9)12/h2-3,6-7,14,16H,4-5H2,1H3,(H,13,15) |
IUPAC InChI key | MVAWJSIDNICKHF-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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30 (16 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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1999-07-08
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Last modified at
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2011-06-04
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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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