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6OZ : Summary
Code
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6OZ
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One-letter code
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X
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Molecule name
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2,4-dimethyl-5-[3-(2-phenylpropan-2-yl)-1H-pyrazol-5-yl]-1,3-thiazole
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Systematic names
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Formula
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C17 H19 N3 S
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Formal charge
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0
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Molecular weight
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297.418 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
c1(ccccc1)C(c2nnc(c2)c3c(C)nc(C)s3)(C)C |
SMILES
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CACTVS |
3.385 |
Cc1sc(c2[nH]nc(c2)C(C)(C)c3ccccc3)c(C)n1 |
SMILES
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OpenEye OEToolkits |
2.0.4 |
Cc1c(sc(n1)C)c2cc(n[nH]2)C(C)(C)c3ccccc3 |
Canonical SMILES
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CACTVS |
3.385 |
Cc1sc(c2[nH]nc(c2)C(C)(C)c3ccccc3)c(C)n1 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.4 |
Cc1c(sc(n1)C)c2cc(n[nH]2)C(C)(C)c3ccccc3 |
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IUPAC InChI | InChI=1S/C17H19N3S/c1-11-16(21-12(2)18-11)14-10-15(20-19-14)17(3,4)13-8-6-5-7-9-13/h5-10H,1-4H3,(H,19,20) |
IUPAC InChI key | FAEGQXWWILYIST-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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40 (21 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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2016-05-17
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Last modified at
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2016-09-02
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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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