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QVP : Summary
Code
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QVP
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One-letter code
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X
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Molecule name
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4-phenyl-2-(3-phenylpropyl)-1,3-thiazole-5-carboxylic acid
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Systematic names
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Formula
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C19 H17 N O2 S
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Formal charge
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0
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Molecular weight
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323.409 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
c3c(c2c(C(O)=O)sc(CCCc1ccccc1)n2)cccc3 |
SMILES
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CACTVS |
3.385 |
OC(=O)c1sc(CCCc2ccccc2)nc1c3ccccc3 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
c1ccc(cc1)CCCc2nc(c(s2)C(=O)O)c3ccccc3 |
Canonical SMILES
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CACTVS |
3.385 |
OC(=O)c1sc(CCCc2ccccc2)nc1c3ccccc3 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
c1ccc(cc1)CCCc2nc(c(s2)C(=O)O)c3ccccc3 |
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IUPAC InChI | InChI=1S/C19H17NO2S/c21-19(22)18-17(15-11-5-2-6-12-15)20-16(23-18)13-7-10-14-8-3-1-4-9-14/h1-6,8-9,11-12H,7,10,13H2,(H,21,22) |
IUPAC InChI key | WWFYLUZIXCVYBZ-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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40 (23 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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2020-01-02
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Last modified at
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2023-04-07
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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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