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5XR : Summary
Code ![](/pdbe/static/images/help.png)
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5XR
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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-hydroxy-N-[(1S)-1-hydroxy-3-oxopropyl]-L-aspartic 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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C7 H11 N O7
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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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221.165 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)CC(NC(O)CC=O)(C(O)=O)O |
SMILES
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CACTVS |
3.385 |
O[CH](CC=O)N[C](O)(CC(O)=O)C(O)=O |
SMILES
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OpenEye OEToolkits |
2.0.4 |
C(C=O)C(NC(CC(=O)O)(C(=O)O)O)O |
Canonical SMILES
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CACTVS |
3.385 |
O[C@@H](CC=O)N[C@@](O)(CC(O)=O)C(O)=O |
Canonical SMILES
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OpenEye OEToolkits |
2.0.4 |
C(C=O)[C@@H](N[C@@](CC(=O)O)(C(=O)O)O)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C7H11NO7/c9-2-1-4(10)8-7(15,6(13)14)3-5(11)12/h2,4,8,10,15H,1,3H2,(H,11,12)(H,13,14)/t4-,7+/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | CVFQCYNIQPQUNC-MHTLYPKNSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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26 (15 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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2015-12-23
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Last modified at ![](/pdbe/static/images/help.png)
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2019-08-16
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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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