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08H : Summary
Code
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08H
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One-letter code
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X
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Molecule name
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8-chloro-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
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Synonyms
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ALPRAZOLAM
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Systematic names
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Formula
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C17 H13 Cl N4
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Formal charge
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0
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Molecular weight
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308.765 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
Clc2cc1C(=NCc3nnc(n3c1cc2)C)c4ccccc4 |
SMILES
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CACTVS |
3.370 |
Cc1nnc2CN=C(c3ccccc3)c4cc(Cl)ccc4n12 |
SMILES
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OpenEye OEToolkits |
1.7.2 |
Cc1nnc2n1-c3ccc(cc3C(=NC2)c4ccccc4)Cl |
Canonical SMILES
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CACTVS |
3.370 |
Cc1nnc2CN=C(c3ccccc3)c4cc(Cl)ccc4n12 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.2 |
Cc1nnc2n1-c3ccc(cc3C(=NC2)c4ccccc4)Cl |
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IUPAC InChI | InChI=1S/C17H13ClN4/c1-11-20-21-16-10-19-17(12-5-3-2-4-6-12)14-9-13(18)7-8-15(14)22(11)16/h2-9H,10H2,1H3 |
IUPAC InChI key | VREFGVBLTWBCJP-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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35 (22 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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