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2ER : Summary
Code
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2ER
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One-letter code
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X
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Molecule name
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[(2R,3S,4R,5R)-5-[4-AMINOCARBONYL-5-[[(Z)-[(3R,4R)-3,4-DIHYDROXY-2-OXO-5-PHOSPHONOOXY-PENTYL]IMINOMETHYL]AMINO]IMIDAZOL-1-YL]-3,4-DIHYDROXY-OXOLAN-2-YL]METHYL DIHYDROGEN PHOSPHATE
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Systematic names
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Formula
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C15 H25 N5 O15 P2
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Formal charge
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0
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Molecular weight
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577.331 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.352 |
NC(=O)c1ncn([CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O)c1NC=NCC(=O)[CH](O)[CH](O)CO[P](O)(O)=O |
SMILES
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OpenEye OEToolkits |
1.6.1 |
c1nc(c(n1C2C(C(C(O2)COP(=O)(O)O)O)O)NC=NCC(=O)C(C(COP(=O)(O)O)O)O)C(=O)N |
Canonical SMILES
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CACTVS |
3.352 |
NC(=O)c1ncn([C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O)c1NC=NCC(=O)[C@H](O)[C@H](O)CO[P](O)(O)=O |
Canonical SMILES
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OpenEye OEToolkits |
1.6.1 |
c1nc(c(n1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)N\C=N/CC(=O)[C@@H]([C@@H](COP(=O)(O)O)O)O)C(=O)N |
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IUPAC InChI | InChI=1S/C15H25N5O15P2/c16-13(26)9-14(18-4-17-1-6(21)10(23)7(22)2-33-36(27,28)29)20(5-19-9)15-12(25)11(24)8(35-15)3-34-37(30,31)32/h4-5,7-8,10-12,15,22-25H,1-3H2,(H2,16,26)(H,17,18)(H2,27,28,29)(H2,30,31,32)/t7-,8-,10+,11-,12-,15-/m1/s1 |
IUPAC InChI key | BLKFNHOCHNCLII-GHVQHMAVSA-N |
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wwPDB Information |
Atom count
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62 (37 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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2011-02-03
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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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