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5RJ : Summary
Code
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5RJ
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One-letter code
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X
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Molecule name
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5-methyl-3-[(2-methylphenyl)methyl]-6-[(1~{R},2~{S})-2-oxidanyl-6-oxidanylidene-cyclohexyl]carbonyl-1,2,3-benzotriazin-4-one
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Systematic names
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Formula
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C23 H23 N3 O4
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Formal charge
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0
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Molecular weight
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405.446 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
Cc1ccccc1CN2N=Nc3ccc(c(C)c3C2=O)C(=O)[CH]4[CH](O)CCCC4=O |
SMILES
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OpenEye OEToolkits |
2.0.7 |
Cc1ccccc1CN2C(=O)c3c(c(ccc3N=N2)C(=O)C4C(CCCC4=O)O)C |
Canonical SMILES
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CACTVS |
3.385 |
Cc1ccccc1CN2N=Nc3ccc(c(C)c3C2=O)C(=O)[C@@H]4[C@@H](O)CCCC4=O |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
Cc1ccccc1CN2C(=O)c3c(c(ccc3N=N2)C(=O)[C@@H]4[C@H](CCCC4=O)O)C |
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IUPAC InChI | InChI=1S/C23H23N3O4/c1-13-6-3-4-7-15(13)12-26-23(30)20-14(2)16(10-11-17(20)24-25-26)22(29)21-18(27)8-5-9-19(21)28/h3-4,6-7,10-11,18,21,27H,5,8-9,12H2,1-2H3/t18-,21+/m0/s1 |
IUPAC InChI key | WGYHEGBXADFJIU-GHTZIAJQSA-N |
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wwPDB Information |
Atom count
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53 (30 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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2021-08-24
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Last modified at
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2022-08-19
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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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