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829 : Summary
Code
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829
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One-letter code
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X
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Molecule name
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5'-deoxy-5'-[(pyridin-4-ylcarbonyl)amino]cytidine
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Systematic names
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Formula
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C15 H17 N5 O5
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Formal charge
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0
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Molecular weight
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347.326 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
11.02 |
O=C1N=C(N)C=CN1C2OC(C(O)C2O)CNC(=O)c3ccncc3 |
SMILES
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CACTVS |
3.352 |
NC1=NC(=O)N(C=C1)[CH]2O[CH](CNC(=O)c3ccncc3)[CH](O)[CH]2O |
SMILES
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OpenEye OEToolkits |
1.7.0 |
c1cnccc1C(=O)NCC2C(C(C(O2)N3C=CC(=NC3=O)N)O)O |
Canonical SMILES
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CACTVS |
3.352 |
NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CNC(=O)c3ccncc3)[C@@H](O)[C@H]2O |
Canonical SMILES
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OpenEye OEToolkits |
1.7.0 |
c1cnccc1C(=O)NC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)O |
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IUPAC InChI | InChI=1S/C15H17N5O5/c16-10-3-6-20(15(24)19-10)14-12(22)11(21)9(25-14)7-18-13(23)8-1-4-17-5-2-8/h1-6,9,11-12,14,21-22H,7H2,(H,18,23)(H2,16,19,24)/t9-,11-,12-,14-/m1/s1 |
IUPAC InChI key | XQXWUTWGJVGDNS-XIDUGBJDSA-N |
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wwPDB Information |
Atom count
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42 (25 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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2009-10-28
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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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