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2JV : Summary
Code
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2JV
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One-letter code
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G
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Molecule name
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N-(8-aminopyren-1-yl)-2'-deoxy-5'-O-(trihydroxy-lambda~5~-phosphanyl)guanosine
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Systematic names
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Formula
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C26 H25 N6 O7 P
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Formal charge
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0
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Molecular weight
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564.486 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O=C5c6ncn(c6N=C(Nc4c1c3c2c(cc1)c(N)ccc2ccc3cc4)N5)C7OC(C(O)C7)COP(O)(O)O |
SMILES
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CACTVS |
3.385 |
Nc1ccc2ccc3ccc(NC4=Nc5n(cnc5C(=O)N4)[CH]6C[CH](O)[CH](CO[PH](O)(O)O)O6)c7ccc1c2c37 |
SMILES
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OpenEye OEToolkits |
1.7.6 |
c1cc2ccc(c3c2c4c1ccc(c4cc3)N)NC5=Nc6c(ncn6C7CC(C(O7)COP(O)(O)O)O)C(=O)N5 |
Canonical SMILES
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CACTVS |
3.385 |
Nc1ccc2ccc3ccc(NC4=Nc5n(cnc5C(=O)N4)[C@H]6C[C@H](O)[C@@H](CO[PH](O)(O)O)O6)c7ccc1c2c37 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
c1cc2ccc(c3c2c4c1ccc(c4cc3)N)NC5=Nc6c(ncn6[C@H]7C[C@@H]([C@H](O7)COP(O)(O)O)O)C(=O)N5 |
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IUPAC InChI | InChI=1S/C26H25N6O7P/c27-16-7-3-12-1-2-13-4-8-17(15-6-5-14(16)21(12)22(13)15)29-26-30-24-23(25(34)31-26)28-11-32(24)20-9-18(33)19(39-20)10-38-40(35,36)37/h1-8,11,18-20,33,35-37,40H,9-10,27H2,(H2,29,30,31,34)/t18-,19+,20+/m0/s1 |
IUPAC InChI key | AFDQKKAHJUXROA-XUVXKRRUSA-N |
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wwPDB Information |
Atom count
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65 (40 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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2013-11-12
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Last modified at
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2015-09-11
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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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