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87E : Summary
Code 
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87E
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One-letter code
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X
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Molecule name
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(2S)-2-[[(2R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-2-[[[(2R,3S,4R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-6-(hydroxymethyl)-5-oxidanyl-oxan-4-yl]oxypropanoyl]amino]-3-oxidanyl-propanoic acid
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Systematic names
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Formula
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C23 H36 N4 O21 P2
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Formal charge
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0
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Molecular weight
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766.494 Da
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SMILES
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| Type | Program | Version | Descriptor |
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SMILES
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CACTVS |
3.385 |
C[CH](O[CH]1[CH](O)[CH](CO)O[CH](O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)N3C=CC(=O)NC3=O)[CH]1NC(C)=O)C(=O)N[CH](CO)C(O)=O |
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SMILES
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OpenEye OEToolkits |
2.0.7 |
CC(C(=O)NC(CO)C(=O)O)OC1C(C(OC(C1O)CO)OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C |
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Canonical SMILES
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CACTVS |
3.385 |
C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)[C@@H]1NC(C)=O)C(=O)N[C@@H](CO)C(O)=O |
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Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
C[C@H](C(=O)N[C@@H](CO)C(=O)O)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O)CO)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C |
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IUPAC InChI | InChI=1S/C23H36N4O21P2/c1-8(19(35)25-10(5-28)21(36)37)44-18-14(24-9(2)30)22(46-11(6-29)16(18)33)47-50(41,42)48-49(39,40)43-7-12-15(32)17(34)20(45-12)27-4-3-13(31)26-23(27)38/h3-4,8,10-12,14-18,20,22,28-29,32-34H,5-7H2,1-2H3,(H,24,30)(H,25,35)(H,36,37)(H,39,40)(H,41,42)(H,26,31,38)/t8-,10+,11-,12-,14-,15-,16-,17-,18-,20-,22-/m1/s1 |
IUPAC InChI key | IACRIBHKJKCIBJ-KWWGHZHGSA-N |
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wwPDB Information |
Atom count
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86 (50 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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2021-11-26
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Last modified at
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2021-12-24
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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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Protein Data Bank 
