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VGI : Summary
Code
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VGI
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One-letter code
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X
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Molecule name
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2-(3-bromophenyl)-6-[(2-hydroxyethyl)amino]-1h-benzo[de]isoquinoline-1,3(2h)-dione
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Systematic names
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Formula
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C20 H15 Br N2 O3
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Formal charge
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0
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Molecular weight
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411.249 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
Brc1cccc(c1)N4C(=O)c3cccc2c(ccc(c23)C4=O)NCCO |
SMILES
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CACTVS |
3.352 |
OCCNc1ccc2C(=O)N(C(=O)c3cccc1c23)c4cccc(Br)c4 |
SMILES
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OpenEye OEToolkits |
1.6.1 |
c1cc(cc(c1)Br)N2C(=O)c3cccc4c3c(ccc4NCCO)C2=O |
Canonical SMILES
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CACTVS |
3.352 |
OCCNc1ccc2C(=O)N(C(=O)c3cccc1c23)c4cccc(Br)c4 |
Canonical SMILES
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OpenEye OEToolkits |
1.6.1 |
c1cc(cc(c1)Br)N2C(=O)c3cccc4c3c(ccc4NCCO)C2=O |
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IUPAC InChI | InChI=1S/C20H15BrN2O3/c21-12-3-1-4-13(11-12)23-19(25)15-6-2-5-14-17(22-9-10-24)8-7-16(18(14)15)20(23)26/h1-8,11,22,24H,9-10H2 |
IUPAC InChI key | JZCUVYNOSDWORZ-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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41 (26 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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2009-05-05
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Last modified at
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2019-01-15
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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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