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Q7J : Summary
Code ![](/pdbe/static/images/help.png)
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Q7J
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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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1,4-dideoxy-1-({2,6-dioxo-5-[(E)-(2-oxopropylidene)amino]-1,2,3,6-tetrahydropyrimidin-4-yl}amino)-D-erythro-pentitol
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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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C12 H18 N4 O6
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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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314.295 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 |
C=1(NC(=O)NC(C=1N=[C@H]C(C)=O)=O)NCC(O)C(CCO)O |
SMILES
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CACTVS |
3.385 |
CC(=O)C=NC1=C(NC[CH](O)[CH](O)CCO)NC(=O)NC1=O |
SMILES
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OpenEye OEToolkits |
2.0.7 |
CC(=O)C=NC1=C(NC(=O)NC1=O)NCC(C(CCO)O)O |
Canonical SMILES
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CACTVS |
3.385 |
CC(=O)C=NC1=C(NC[C@H](O)[C@H](O)CCO)NC(=O)NC1=O |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
CC(=O)/C=N/C1=C(NC(=O)NC1=O)NC[C@@H]([C@@H](CCO)O)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C12H18N4O6/c1-6(18)4-13-9-10(15-12(22)16-11(9)21)14-5-8(20)7(19)2-3-17/h4,7-8,17,19-20H,2-3,5H2,1H3,(H3,14,15,16,21,22)/b13-4+/t7-,8+/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | LFFDRPXUQKVYPE-ZGBHKRMMSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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40 (22 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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2019-10-01
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Last modified at ![](/pdbe/static/images/help.png)
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2020-02-14
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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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