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MRG : Summary
Code
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MRG
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One-letter code
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G
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Molecule name
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N2-(3-MERCAPTOPROPYL)-2'-DEOXYGUANOSINE-5'-MONOPHOSPHATE
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Systematic names
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Formula
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C13 H20 N5 O7 P S
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Formal charge
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0
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Molecular weight
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421.366 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=C1c2ncn(c2N=C(NCCCS)N1)C3OC(C(O)C3)COP(=O)(O)O |
SMILES
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CACTVS |
3.341 |
O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)n2cnc3C(=O)NC(=Nc23)NCCCS |
SMILES
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OpenEye OEToolkits |
1.5.0 |
c1nc2c(n1C3CC(C(O3)COP(=O)(O)O)O)N=C(NC2=O)NCCCS |
Canonical SMILES
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CACTVS |
3.341 |
O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3C(=O)NC(=Nc23)NCCCS |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)N=C(NC2=O)NCCCS |
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IUPAC InChI | InChI=1S/C13H20N5O7PS/c19-7-4-9(25-8(7)5-24-26(21,22)23)18-6-15-10-11(18)16-13(17-12(10)20)14-2-1-3-27/h6-9,19,27H,1-5H2,(H2,21,22,23)(H2,14,16,17,20)/t7-,8+,9+/m0/s1 |
IUPAC InChI key | WHYGVXCTIDHHFD-DJLDLDEBSA-N |
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wwPDB Information |
Atom count
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47 (27 without Hydrogen)
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Polymer type
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Deoxy ribonucleotide
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Type description
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DNA LINKING
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Type code
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ATOMN
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Is modified
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Yes
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Standard parent
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DG
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Defined at
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2002-12-09
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Last modified at
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2024-09-27
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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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