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BEA : Summary
Code
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BEA
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One-letter code
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X
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Molecule name
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5-METHYL-1,2,4-TRIAZOLO[3,4-B]BENZOTHIAZOLE
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Synonyms
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TRICYCLAZOLE
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Systematic names
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Formula
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C9 H8 N3 S
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Formal charge
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1
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Molecular weight
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190.245 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
n2[nH+]c3sc1c(c(ccc1)C)n3c2 |
SMILES
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CACTVS |
3.341 |
Cc1cccc2sc3[nH+]ncn3c12 |
SMILES
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OpenEye OEToolkits |
1.5.0 |
Cc1cccc2c1n3cn[nH+]c3s2 |
Canonical SMILES
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CACTVS |
3.341 |
Cc1cccc2sc3[nH+]ncn3c12 |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
Cc1cccc2c1n3cn[nH+]c3s2 |
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IUPAC InChI | InChI=1S/C9H7N3S/c1-6-3-2-4-7-8(6)12-5-10-11-9(12)13-7/h2-5H,1H3/p+1 |
IUPAC InChI key | DQJCHOQLCLEDLL-UHFFFAOYSA-O |
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wwPDB Information |
Atom count
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21 (13 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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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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