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D4D : Summary
Code
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D4D
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One-letter code
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X
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Molecule name
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2',3'-DEHYDRO-2',3'-DEOXY-THYMIDINE 5'-DIPHOSPHATE
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Systematic names
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Formula
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C10 H14 N2 O10 P2
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Formal charge
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0
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Molecular weight
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384.173 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=P(O)(O)OP(=O)(O)OCC2OC(N1C(=O)NC(=O)C(=C1)C)C=C2 |
SMILES
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CACTVS |
3.341 |
CC1=CN([CH]2O[CH](CO[P](O)(=O)O[P](O)(O)=O)C=C2)C(=O)NC1=O |
SMILES
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OpenEye OEToolkits |
1.5.0 |
CC1=CN(C(=O)NC1=O)C2C=CC(O2)COP(=O)(O)OP(=O)(O)O |
Canonical SMILES
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CACTVS |
3.341 |
CC1=CN([C@@H]2O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)C=C2)C(=O)NC1=O |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
CC1=CN(C(=O)NC1=O)[C@H]2C=C[C@H](O2)CO[P@](=O)(O)OP(=O)(O)O |
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IUPAC InChI | InChI=1S/C10H14N2O10P2/c1-6-4-12(10(14)11-9(6)13)8-3-2-7(21-8)5-20-24(18,19)22-23(15,16)17/h2-4,7-8H,5H2,1H3,(H,18,19)(H,11,13,14)(H2,15,16,17)/t7-,8+/m0/s1 |
IUPAC InChI key | LXCAIISEDMYORY-JGVFFNPUSA-N |
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wwPDB Information |
Atom count
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38 (24 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2000-08-23
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Last modified at
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2011-06-04
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Status
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Released
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Obsoleted
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Not Assigned
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