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EN6 : Summary
Code ![](/pdbe/static/images/help.png)
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EN6
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One-letter code ![](/pdbe/static/images/help.png)
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X
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Molecule name ![](/pdbe/static/images/help.png)
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N-(2-hydroxyethyl)-5-(hydroxymethyl)-3-methyl-1-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyrazole-4-carboxamide
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Systematic names ![](/pdbe/static/images/help.png)
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Formula ![](/pdbe/static/images/help.png)
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C24 H22 F3 N3 O3 S
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Formal charge ![](/pdbe/static/images/help.png)
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0
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Molecular weight ![](/pdbe/static/images/help.png)
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489.51 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
Cc1nn(c(CO)c1C(=O)NCCO)c2cccc3cc(Cc4cccc(c4)C(F)(F)F)sc23 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
Cc1c(c(n(n1)c2cccc3c2sc(c3)Cc4cccc(c4)C(F)(F)F)CO)C(=O)NCCO |
Canonical SMILES
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CACTVS |
3.385 |
Cc1nn(c(CO)c1C(=O)NCCO)c2cccc3cc(Cc4cccc(c4)C(F)(F)F)sc23 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
Cc1c(c(n(n1)c2cccc3c2sc(c3)Cc4cccc(c4)C(F)(F)F)CO)C(=O)NCCO |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C24H22F3N3O3S/c1-14-21(23(33)28-8-9-31)20(13-32)30(29-14)19-7-3-5-16-12-18(34-22(16)19)11-15-4-2-6-17(10-15)24(25,26)27/h2-7,10,12,31-32H,8-9,11,13H2,1H3,(H,28,33) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | VJMRKWPMFQGIPI-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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56 (34 without Hydrogen)
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Polymer type ![](/pdbe/static/images/help.png)
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Bound ligand
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Type description ![](/pdbe/static/images/help.png)
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non-polymer
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Type code ![](/pdbe/static/images/help.png)
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HETAIN
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Is modified ![](/pdbe/static/images/help.png)
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No
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Standard parent ![](/pdbe/static/images/help.png)
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Not Assigned
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Defined at ![](/pdbe/static/images/help.png)
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2020-01-16
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Last modified at ![](/pdbe/static/images/help.png)
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2020-02-21
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Status ![](/pdbe/static/images/help.png)
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Released
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Obsoleted ![](/pdbe/static/images/help.png)
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Not Assigned
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