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29O : Summary
Code
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29O
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One-letter code
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X
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Molecule name
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N,N',N''-benzene-1,3,5-triyltris(2-bromoacetamide)
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Systematic names
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Formula
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C12 H12 Br3 N3 O3
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Formal charge
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0
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Molecular weight
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485.954 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O=C(Nc1cc(cc(c1)NC(=O)CBr)NC(=O)CBr)CBr |
SMILES
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CACTVS |
3.385 |
BrCC(=O)Nc1cc(NC(=O)CBr)cc(NC(=O)CBr)c1 |
SMILES
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OpenEye OEToolkits |
1.7.6 |
c1c(cc(cc1NC(=O)CBr)NC(=O)CBr)NC(=O)CBr |
Canonical SMILES
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CACTVS |
3.385 |
BrCC(=O)Nc1cc(NC(=O)CBr)cc(NC(=O)CBr)c1 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
c1c(cc(cc1NC(=O)CBr)NC(=O)CBr)NC(=O)CBr |
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IUPAC InChI | InChI=1S/C12H12Br3N3O3/c13-4-10(19)16-7-1-8(17-11(20)5-14)3-9(2-7)18-12(21)6-15/h1-3H,4-6H2,(H,16,19)(H,17,20)(H,18,21) |
IUPAC InChI key | ZGENBODMIMDNJM-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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33 (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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2013-09-12
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Last modified at
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2024-09-27
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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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