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DLU : Summary
Code
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DLU
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One-letter code
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X
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Molecule name
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(4R,12aS)-N-(2,4-difluorobenzyl)-7-hydroxy-4-methyl-6,8-dioxo-3,4,6,8,12,12a-hexahydro-2H-pyrido[1',2':4,5]pyrazino[2,1-b][1,3]oxazine-9-carboxamide
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Systematic names
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Formula
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C20 H19 F2 N3 O5
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Formal charge
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0
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Molecular weight
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419.379 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
Fc1ccc(c(F)c1)CNC(=O)C4=CN3C(C(=O)N2C(CCOC2C3)C)=C(O)C4=O |
SMILES
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CACTVS |
3.370 |
C[CH]1CCO[CH]2CN3C=C(C(=O)NCc4ccc(F)cc4F)C(=O)C(=C3C(=O)N12)O |
SMILES
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OpenEye OEToolkits |
1.7.2 |
CC1CCOC2N1C(=O)C3=C(C(=O)C(=CN3C2)C(=O)NCc4ccc(cc4F)F)O |
Canonical SMILES
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CACTVS |
3.370 |
C[C@@H]1CCO[C@H]2CN3C=C(C(=O)NCc4ccc(F)cc4F)C(=O)C(=C3C(=O)N12)O |
Canonical SMILES
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OpenEye OEToolkits |
1.7.2 |
C[C@@H]1CCO[C@@H]2N1C(=O)C3=C(C(=O)C(=CN3C2)C(=O)NCc4ccc(cc4F)F)O |
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IUPAC InChI | InChI=1S/C20H19F2N3O5/c1-10-4-5-30-15-9-24-8-13(17(26)18(27)16(24)20(29)25(10)15)19(28)23-7-11-2-3-12(21)6-14(11)22/h2-3,6,8,10,15,27H,4-5,7,9H2,1H3,(H,23,28)/t10-,15+/m1/s1 |
IUPAC InChI key | RHWKPHLQXYSBKR-BMIGLBTASA-N |
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wwPDB Information |
Atom count
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49 (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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2011-05-23
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Last modified at
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2021-03-01
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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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