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D9M : Summary
Code ![](/pdbe/static/images/help.png)
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D9M
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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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(1S,2S,3S,4R,5R)-4-(morpholin-4-yl)-2-[(pyridin-4-ylmethyl)amino]-6,8-dioxabicyclo[3.2.1]octan-3-ol
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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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C16 H23 N3 O4
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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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321.372 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 |
O1CCN(CC1)C3C4OCC(C(NCc2ccncc2)C3O)O4 |
SMILES
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CACTVS |
3.385 |
O[CH]1[CH](NCc2ccncc2)[CH]3CO[CH](O3)[CH]1N4CCOCC4 |
SMILES
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OpenEye OEToolkits |
2.0.6 |
c1cnccc1CNC2C3COC(O3)C(C2O)N4CCOCC4 |
Canonical SMILES
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CACTVS |
3.385 |
O[C@H]1[C@H](NCc2ccncc2)[C@H]3CO[C@H](O3)[C@@H]1N4CCOCC4 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
c1cnccc1CN[C@@H]2[C@H]3CO[C@H](O3)[C@@H]([C@H]2O)N4CCOCC4 |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C16H23N3O4/c20-15-13(18-9-11-1-3-17-4-2-11)12-10-22-16(23-12)14(15)19-5-7-21-8-6-19/h1-4,12-16,18,20H,5-10H2/t12-,13-,14-,15+,16-/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | RCXMXLJCXLGFHQ-DGXTUMSLSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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46 (23 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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2017-10-23
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Last modified at ![](/pdbe/static/images/help.png)
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2020-04-17
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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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