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D8M : Summary
Code ![](/pdbe/static/images/help.png)
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D8M
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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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2-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxytetrahydrofuran-2-yl]-N-(pyridin-2-ylmethyl)acetamide
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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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C13 H19 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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281.308 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 |
OC2C(CC(=O)NCc1ccccn1)OC(C2O)CN |
SMILES
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CACTVS |
3.385 |
NC[CH]1O[CH](CC(=O)NCc2ccccn2)[CH](O)[CH]1O |
SMILES
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OpenEye OEToolkits |
2.0.6 |
c1ccnc(c1)CNC(=O)CC2C(C(C(O2)CN)O)O |
Canonical SMILES
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CACTVS |
3.385 |
NC[C@H]1O[C@@H](CC(=O)NCc2ccccn2)[C@H](O)[C@@H]1O |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
c1ccnc(c1)CNC(=O)C[C@H]2[C@@H]([C@@H]([C@H](O2)CN)O)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C13H19N3O4/c14-6-10-13(19)12(18)9(20-10)5-11(17)16-7-8-3-1-2-4-15-8/h1-4,9-10,12-13,18-19H,5-7,14H2,(H,16,17)/t9-,10+,12-,13+/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | BIGFPMOCLWRIMB-JULQROHOSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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39 (20 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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