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5X7 : Summary
Code ![](/pdbe/static/images/help.png)
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5X7
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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,3R,4R,5S)-1-{[4-({4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-nitroanilino}methyl)phenyl]methyl}-2-(hydroxymethyl)piperidine-3,4,5-triol
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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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C26 H36 N4 O7
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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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516.587 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 |
CC1CN(CC(C)O1)c1cc([N+]([O-])=O)c(NCc2ccc(CN3CC(O)C(O)C(O)C3CO)cc2)cc1 |
SMILES
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CACTVS |
3.385 |
C[CH]1CN(C[CH](C)O1)c2ccc(NCc3ccc(CN4C[CH](O)[CH](O)[CH](O)[CH]4CO)cc3)c(c2)[N+]([O-])=O |
SMILES
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OpenEye OEToolkits |
2.0.7 |
CC1CN(CC(O1)C)c2ccc(c(c2)[N+](=O)[O-])NCc3ccc(cc3)CN4CC(C(C(C4CO)O)O)O |
Canonical SMILES
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CACTVS |
3.385 |
C[C@@H]1CN(C[C@H](C)O1)c2ccc(NCc3ccc(CN4C[C@H](O)[C@@H](O)[C@H](O)[C@H]4CO)cc3)c(c2)[N+]([O-])=O |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
C[C@@H]1CN(C[C@@H](O1)C)c2ccc(c(c2)[N+](=O)[O-])NCc3ccc(cc3)CN4C[C@@H]([C@H]([C@@H]([C@H]4CO)O)O)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C26H36N4O7/c1-16-11-28(12-17(2)37-16)20-7-8-21(22(9-20)30(35)36)27-10-18-3-5-19(6-4-18)13-29-14-24(32)26(34)25(33)23(29)15-31/h3-9,16-17,23-27,31-34H,10-15H2,1-2H3/t16-,17+,23-,24+,25-,26-/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | JOGXSPCVKVNMOH-ROBXLRKYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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73 (37 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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2021-07-24
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Last modified at ![](/pdbe/static/images/help.png)
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2023-02-17
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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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