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DAT : Summary
Code
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DAT
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One-letter code
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X
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Molecule name
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2'-DEOXYADENOSINE-5'-DIPHOSPHATE
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Synonyms
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DADP
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Systematic names
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Formula
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C10 H15 N5 O9 P2
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Formal charge
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0
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Molecular weight
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411.202 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)OCC3OC(n2cnc1c(ncnc12)N)CC3O |
SMILES
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CACTVS |
3.341 |
Nc1ncnc2n(cnc12)[CH]3C[CH](O)[CH](CO[P](O)(=O)O[P](O)(O)=O)O3 |
SMILES
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OpenEye OEToolkits |
1.5.0 |
c1nc(c2c(n1)n(cn2)C3CC(C(O3)COP(=O)(O)OP(=O)(O)O)O)N |
Canonical SMILES
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CACTVS |
3.341 |
Nc1ncnc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO[P@@](O)(=O)O[P](O)(O)=O)O3 |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
c1nc(c2c(n1)n(cn2)[C@H]3C[C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)N |
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IUPAC InChI | InChI=1S/C10H15N5O9P2/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(23-7)2-22-26(20,21)24-25(17,18)19/h3-7,16H,1-2H2,(H,20,21)(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1 |
IUPAC InChI key | DAEAPNUQQAICNR-RRKCRQDMSA-N |
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wwPDB Information |
Atom count
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41 (26 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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2000-11-07
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Last modified at
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2020-06-17
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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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