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5UR : Summary
Code
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5UR
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One-letter code
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X
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Molecule name
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(1S)-1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethyl 3-(trifluoromethyl)benzoate
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Systematic names
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Formula
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C19 H13 Cl2 F3 N2 O2
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Formal charge
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0
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Molecular weight
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429.22 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
FC(F)(F)c1cccc(c1)C(=O)OC(Cn1ccnc1)c1ccc(Cl)cc1Cl |
SMILES
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CACTVS |
3.385 |
FC(F)(F)c1cccc(c1)C(=O)O[CH](Cn2ccnc2)c3ccc(Cl)cc3Cl |
SMILES
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OpenEye OEToolkits |
2.0.7 |
c1cc(cc(c1)C(F)(F)F)C(=O)OC(Cn2ccnc2)c3ccc(cc3Cl)Cl |
Canonical SMILES
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CACTVS |
3.385 |
FC(F)(F)c1cccc(c1)C(=O)O[C@H](Cn2ccnc2)c3ccc(Cl)cc3Cl |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
c1cc(cc(c1)C(F)(F)F)C(=O)O[C@H](Cn2ccnc2)c3ccc(cc3Cl)Cl |
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IUPAC InChI | InChI=1S/C19H13Cl2F3N2O2/c20-14-4-5-15(16(21)9-14)17(10-26-7-6-25-11-26)28-18(27)12-2-1-3-13(8-12)19(22,23)24/h1-9,11,17H,10H2/t17-/m1/s1 |
IUPAC InChI key | SBOYKSSFXZSLMV-QGZVFWFLSA-N |
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wwPDB Information |
Atom count
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41 (28 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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2021-07-23
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Last modified at
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2022-07-22
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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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