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379 : Summary
Code ![](/pdbe/static/images/help.png)
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379
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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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3-{[(R)-1-amino-3-(pyridin-3-yl)propyl](hydroxy)phosphoryl}-(S)-2-benzylpropanoic acid
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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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C18 H23 N2 O4 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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362.36 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=C(O)C(Cc1ccccc1)CP(=O)(O)C(N)CCc2cccnc2 |
SMILES
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CACTVS |
3.385 |
N[CH](CCc1cccnc1)[P](O)(=O)C[CH](Cc2ccccc2)C(O)=O |
SMILES
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OpenEye OEToolkits |
1.7.6 |
c1ccc(cc1)CC(CP(=O)(C(CCc2cccnc2)N)O)C(=O)O |
Canonical SMILES
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CACTVS |
3.385 |
N[C@@H](CCc1cccnc1)[P](O)(=O)C[C@@H](Cc2ccccc2)C(O)=O |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
c1ccc(cc1)C[C@H](CP(=O)([C@H](CCc2cccnc2)N)O)C(=O)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C18H23N2O4P/c19-17(9-8-15-7-4-10-20-12-15)25(23,24)13-16(18(21)22)11-14-5-2-1-3-6-14/h1-7,10,12,16-17H,8-9,11,13,19H2,(H,21,22)(H,23,24)/t16-,17-/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | LWRKOPLMYMXZKW-IAGOWNOFSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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48 (25 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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2014-06-27
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Last modified at ![](/pdbe/static/images/help.png)
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2014-09-19
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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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