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53L : Summary
Code ![](/pdbe/static/images/help.png)
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53L
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One-letter code ![](/pdbe/static/images/help.png)
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X
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Molecule name ![](/pdbe/static/images/help.png)
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(2R,4S,4aS,5S)-6'-hydroxy-2,4-dimethyl-8-nitro-1,2,4,4a-tetrahydro-2'H,6H-spiro[1,4-oxazino[4,3-a]quinoline-5,5'-pyrimidine]-2',4'(3'H)-dione
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Systematic names ![](/pdbe/static/images/help.png)
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Formula ![](/pdbe/static/images/help.png)
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C17 H18 N4 O6
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Formal charge ![](/pdbe/static/images/help.png)
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0
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Molecular weight ![](/pdbe/static/images/help.png)
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374.348 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
C13C(OC(CN1c2ccc(N(=O)=O)cc2CC34C(O)=NC(NC4=O)=O)C)C |
SMILES
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CACTVS |
3.385 |
C[CH]1CN2[CH]([CH](C)O1)[C]3(Cc4cc(ccc24)[N](=O)=O)C(=O)NC(=O)N=C3O |
SMILES
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OpenEye OEToolkits |
1.9.2 |
CC1CN2c3ccc(cc3CC4(C2C(O1)C)C(=O)NC(=O)N=C4O)N(=O)=O |
Canonical SMILES
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CACTVS |
3.385 |
C[C@@H]1CN2[C@H]([C@H](C)O1)[C@]3(Cc4cc(ccc24)[N](=O)=O)C(=O)NC(=O)N=C3O |
Canonical SMILES
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OpenEye OEToolkits |
1.9.2 |
C[C@@H]1CN2c3ccc(cc3C[C@@]4([C@H]2[C@@H](O1)C)C(=O)NC(=O)N=C4O)N(=O)=O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C17H18N4O6/c1-8-7-20-12-4-3-11(21(25)26)5-10(12)6-17(13(20)9(2)27-8)14(22)18-16(24)19-15(17)23/h3-5,8-9,13H,6-7H2,1-2H3,(H2,18,19,22,23,24)/t8-,9+,13-/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | DJZPHYIXNUOVJU-VYUIOLGVSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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45 (27 without Hydrogen)
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Polymer type ![](/pdbe/static/images/help.png)
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Bound ligand
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Type description ![](/pdbe/static/images/help.png)
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NON-POLYMER
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Type code ![](/pdbe/static/images/help.png)
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HETAIN
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Is modified ![](/pdbe/static/images/help.png)
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No
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Standard parent ![](/pdbe/static/images/help.png)
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Not Assigned
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Defined at ![](/pdbe/static/images/help.png)
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2015-07-22
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Last modified at ![](/pdbe/static/images/help.png)
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2015-12-11
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Status ![](/pdbe/static/images/help.png)
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Released
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Obsoleted ![](/pdbe/static/images/help.png)
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Not Assigned
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