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08J : Summary
Code
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08J
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One-letter code
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X
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Molecule name
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8-chloro-6-(2-fluorophenyl)-1-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine
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Synonyms
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Midazolam
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Systematic names
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Formula
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C18 H13 Cl F N3
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Formal charge
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0
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Molecular weight
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325.767 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
Fc4ccccc4C2=NCc1cnc(n1c3c2cc(Cl)cc3)C |
SMILES
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CACTVS |
3.370 |
Cc1ncc2CN=C(c3ccccc3F)c4cc(Cl)ccc4n12 |
SMILES
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OpenEye OEToolkits |
1.7.2 |
Cc1ncc2n1-c3ccc(cc3C(=NC2)c4ccccc4F)Cl |
Canonical SMILES
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CACTVS |
3.370 |
Cc1ncc2CN=C(c3ccccc3F)c4cc(Cl)ccc4n12 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.2 |
Cc1ncc2n1-c3ccc(cc3C(=NC2)c4ccccc4F)Cl |
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IUPAC InChI | InChI=1S/C18H13ClFN3/c1-11-21-9-13-10-22-18(14-4-2-3-5-16(14)20)15-8-12(19)6-7-17(15)23(11)13/h2-9H,10H2,1H3 |
IUPAC InChI key | DDLIGBOFAVUZHB-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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36 (23 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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HETAD
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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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2011-10-13
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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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