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TWM : Summary
Code
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TWM
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One-letter code
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X
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Molecule name
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4-({3-[(dimethylamino)methyl]-1H-indol-1-yl}methyl)-N-hydroxybenzamide
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Systematic names
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Formula
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C19 H21 N3 O2
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Formal charge
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0
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Molecular weight
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323.389 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
c2n(c1ccccc1c2CN(C)C)Cc3ccc(C(NO)=O)cc3 |
SMILES
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CACTVS |
3.385 |
CN(C)Cc1cn(Cc2ccc(cc2)C(=O)NO)c3ccccc13 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
CN(C)Cc1cn(c2c1cccc2)Cc3ccc(cc3)C(=O)NO |
Canonical SMILES
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CACTVS |
3.385 |
CN(C)Cc1cn(Cc2ccc(cc2)C(=O)NO)c3ccccc13 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
CN(C)Cc1cn(c2c1cccc2)Cc3ccc(cc3)C(=O)NO |
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IUPAC InChI | InChI=1S/C19H21N3O2/c1-21(2)12-16-13-22(18-6-4-3-5-17(16)18)11-14-7-9-15(10-8-14)19(23)20-24/h3-10,13,24H,11-12H2,1-2H3,(H,20,23) |
IUPAC InChI key | LYCCCRFBRDLGGA-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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45 (24 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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2020-04-02
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Last modified at
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2020-07-17
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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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