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0MS : Summary
Code 
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0MS
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One-letter code 
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X
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Molecule name 
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[4-(5-bromanyl-3-methyl-pyridin-2-yl)piperazin-1-yl]-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone
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Systematic names 
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Formula 
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C21 H20 Br Cl N4 O2
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Formal charge 
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0
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Molecular weight 
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475.766 Da
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SMILES 
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.370 |
Cc1onc(c2ccccc2Cl)c1C(=O)N3CCN(CC3)c4ncc(Br)cc4C |
SMILES
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OpenEye OEToolkits |
1.7.6 |
Cc1cc(cnc1N2CCN(CC2)C(=O)c3c(onc3c4ccccc4Cl)C)Br |
Canonical SMILES
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CACTVS |
3.370 |
Cc1onc(c2ccccc2Cl)c1C(=O)N3CCN(CC3)c4ncc(Br)cc4C |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
Cc1cc(cnc1N2CCN(CC2)C(=O)c3c(onc3c4ccccc4Cl)C)Br |
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IUPAC InChI  | InChI=1S/C21H20BrClN4O2/c1-13-11-15(22)12-24-20(13)26-7-9-27(10-8-26)21(28)18-14(2)29-25-19(18)16-5-3-4-6-17(16)23/h3-6,11-12H,7-10H2,1-2H3 |
IUPAC InChI key  | FJRSKYVUWHZUJT-UHFFFAOYSA-N |
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wwPDB Information |
Atom count 
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49 (29 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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2012-03-05
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Last modified at 
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2013-03-01
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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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