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2JU : Summary
Code
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2JU
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One-letter code
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X
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Molecule name
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2'-deoxy-5-[(naphthalen-1-ylmethyl)carbamoyl]uridine 5'-(dihydrogen phosphate)
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Systematic names
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Formula
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C21 H22 N3 O9 P
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Formal charge
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0
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Molecular weight
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491.388 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O=P(O)(O)OCC4OC(N3C(=O)NC(=O)C(C(=O)NCc2c1ccccc1ccc2)=C3)CC4O |
SMILES
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CACTVS |
3.385 |
O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)N2C=C(C(=O)NCc3cccc4ccccc34)C(=O)NC2=O |
SMILES
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OpenEye OEToolkits |
1.7.6 |
c1ccc2c(c1)cccc2CNC(=O)C3=CN(C(=O)NC3=O)C4CC(C(O4)COP(=O)(O)O)O |
Canonical SMILES
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CACTVS |
3.385 |
O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=C(C(=O)NCc3cccc4ccccc34)C(=O)NC2=O |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
c1ccc2c(c1)cccc2CNC(=O)C3=CN(C(=O)NC3=O)[C@H]4C[C@@H]([C@H](O4)COP(=O)(O)O)O |
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IUPAC InChI | InChI=1S/C21H22N3O9P/c25-16-8-18(33-17(16)11-32-34(29,30)31)24-10-15(20(27)23-21(24)28)19(26)22-9-13-6-3-5-12-4-1-2-7-14(12)13/h1-7,10,16-18,25H,8-9,11H2,(H,22,26)(H,23,27,28)(H2,29,30,31)/t16-,17+,18+/m0/s1 |
IUPAC InChI key | WFMYBIOITHHLFG-RCCFBDPRSA-N |
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wwPDB Information |
Atom count
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56 (34 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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No
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Standard parent
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Not Assigned
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Defined at
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2013-11-12
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Last modified at
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2014-01-17
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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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