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738 : Summary
Code
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738
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One-letter code
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X
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Molecule name
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N-(3-cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)-2-fluorobenzamide
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Systematic names
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Formula
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C16 H13 F N2 O S
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Formal charge
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0
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Molecular weight
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300.351 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
Fc1ccccc1C(=O)Nc2sc3c(c2C#N)CCCC3 |
SMILES
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CACTVS |
3.341 |
Fc1ccccc1C(=O)Nc2sc3CCCCc3c2C#N |
SMILES
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OpenEye OEToolkits |
1.5.0 |
c1ccc(c(c1)C(=O)Nc2c(c3c(s2)CCCC3)C#N)F |
Canonical SMILES
|
CACTVS |
3.341 |
Fc1ccccc1C(=O)Nc2sc3CCCCc3c2C#N |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
c1ccc(c(c1)C(=O)Nc2c(c3c(s2)CCCC3)C#N)F |
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IUPAC InChI | InChI=1S/C16H13FN2OS/c17-13-7-3-1-6-11(13)15(20)19-16-12(9-18)10-5-2-4-8-14(10)21-16/h1,3,6-7H,2,4-5,8H2,(H,19,20) |
IUPAC InChI key | YVYPYORTKAIUGJ-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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34 (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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2006-12-07
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Last modified at
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2011-06-04
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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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