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2JX : Summary
Code
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2JX
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One-letter code
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X
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Molecule name
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5-[(2R)-2,3-dihydro-1,4-benzodioxin-2-yl]-2,4-dihydro-3H-1,2,4-triazole-3-thione
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Systematic names
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Formula
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C10 H9 N3 O2 S
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Formal charge
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0
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Molecular weight
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235.262 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
S=C1NN=C(N1)C2Oc3ccccc3OC2 |
SMILES
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CACTVS |
3.385 |
S=C1NN=C(N1)[CH]2COc3ccccc3O2 |
SMILES
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OpenEye OEToolkits |
1.7.6 |
c1ccc2c(c1)OCC(O2)C3=NNC(=S)N3 |
Canonical SMILES
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CACTVS |
3.385 |
S=C1NN=C(N1)[C@@H]2COc3ccccc3O2 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
c1ccc2c(c1)OC[C@H](O2)C3=NNC(=S)N3 |
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IUPAC InChI | InChI=1S/C10H9N3O2S/c16-10-11-9(12-13-10)8-5-14-6-3-1-2-4-7(6)15-8/h1-4,8H,5H2,(H2,11,12,13,16)/t8-/m0/s1 |
IUPAC InChI key | WDUGNJIRKJHDNF-QMMMGPOBSA-N |
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wwPDB Information |
Atom count
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25 (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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2013-11-13
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Last modified at
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2014-09-12
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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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