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96N : Summary
Code
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96N
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One-letter code
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X
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Molecule name
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4-ethanoyl-3-ethyl-5-methyl-~{N}-(naphthalen-1-ylmethyl)-1~{H}-pyrrole-2-carboxamide
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Systematic names
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Formula
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C21 H22 N2 O2
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Formal charge
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0
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Molecular weight
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334.412 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
CCc1c([nH]c(C)c1C(C)=O)C(=O)NCc2cccc3ccccc23 |
SMILES
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OpenEye OEToolkits |
2.0.6 |
CCc1c(c([nH]c1C(=O)NCc2cccc3c2cccc3)C)C(=O)C |
Canonical SMILES
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CACTVS |
3.385 |
CCc1c([nH]c(C)c1C(C)=O)C(=O)NCc2cccc3ccccc23 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
CCc1c(c([nH]c1C(=O)NCc2cccc3c2cccc3)C)C(=O)C |
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IUPAC InChI | InChI=1S/C21H22N2O2/c1-4-17-19(14(3)24)13(2)23-20(17)21(25)22-12-16-10-7-9-15-8-5-6-11-18(15)16/h5-11,23H,4,12H2,1-3H3,(H,22,25) |
IUPAC InChI key | PDRFAPMZSRHWMA-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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47 (25 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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2017-04-25
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Last modified at
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2020-06-17
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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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