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3V9 : Summary
Code ![](/pdbe/static/images/help.png)
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3V9
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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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N-(1,3-benzodioxol-5-ylmethyl)-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide
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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 H25 N2 O9 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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432.362 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 |
O=P(O)(O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCc1ccc2OCOc2c1 |
SMILES
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CACTVS |
3.385 |
CC(C)(CO[P](O)(O)=O)[CH](O)C(=O)NCCC(=O)NCc1ccc2OCOc2c1 |
SMILES
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OpenEye OEToolkits |
1.9.2 |
CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)NCc1ccc2c(c1)OCO2)O |
Canonical SMILES
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CACTVS |
3.385 |
CC(C)(CO[P](O)(O)=O)[C@@H](O)C(=O)NCCC(=O)NCc1ccc2OCOc2c1 |
Canonical SMILES
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OpenEye OEToolkits |
1.9.2 |
CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCc1ccc2c(c1)OCO2)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C17H25N2O9P/c1-17(2,9-28-29(23,24)25)15(21)16(22)18-6-5-14(20)19-8-11-3-4-12-13(7-11)27-10-26-12/h3-4,7,15,21H,5-6,8-10H2,1-2H3,(H,18,22)(H,19,20)(H2,23,24,25)/t15-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | BHYGBZMPSWVNBD-HNNXBMFYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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54 (29 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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2014-11-12
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Last modified at ![](/pdbe/static/images/help.png)
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2016-08-05
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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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