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9YM : Summary
Code ![](/pdbe/static/images/help.png)
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9YM
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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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[4-({[(1R,2S,3S,4R,5S)-5-amino-2,3,4-trihydroxycyclohexyl]amino}methyl)-5-hydroxy-6-methylpyridin-3-yl]methyl dihydrogen phosphate
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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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C14 H24 N3 O8 P
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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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393.329 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 |
OP(O)(=O)OCc1cnc(c(c1CNC2C(C(C(O)C(N)C2)O)O)O)C |
SMILES
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CACTVS |
3.385 |
Cc1ncc(CO[P](O)(O)=O)c(CN[CH]2C[CH](N)[CH](O)[CH](O)[CH]2O)c1O |
SMILES
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OpenEye OEToolkits |
2.0.6 |
Cc1c(c(c(cn1)COP(=O)(O)O)CNC2CC(C(C(C2O)O)O)N)O |
Canonical SMILES
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CACTVS |
3.385 |
Cc1ncc(CO[P](O)(O)=O)c(CN[C@@H]2C[C@H](N)[C@@H](O)[C@H](O)[C@H]2O)c1O |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@@H]2C[C@@H]([C@H]([C@@H]([C@H]2O)O)O)N)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C14H24N3O8P/c1-6-11(18)8(7(3-16-6)5-25-26(22,23)24)4-17-10-2-9(15)12(19)14(21)13(10)20/h3,9-10,12-14,17-21H,2,4-5,15H2,1H3,(H2,22,23,24)/t9-,10+,12+,13-,14-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | QHLVFXGQUJCQEL-MYALOSSISA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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50 (26 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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2017-06-26
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Last modified at ![](/pdbe/static/images/help.png)
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2017-07-07
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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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