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RBF : Summary
Code
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RBF
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One-letter code
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X
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Molecule name
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RIBOFLAVIN
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Synonyms
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RIBOFLAVINE
VITAMIN B2
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Systematic names
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Formula
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C17 H20 N4 O6
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Formal charge
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0
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Molecular weight
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376.364 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
N=2C(=O)NC(=O)C3=Nc1cc(C)c(C)cc1N(C=23)CC(O)C(O)C(O)CO |
SMILES
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CACTVS |
3.385 |
Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO)c2cc1C |
SMILES
|
OpenEye OEToolkits |
1.7.6 |
Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(CO)O)O)O |
Canonical SMILES
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CACTVS |
3.385 |
Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.6 |
Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO)O)O)O |
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IUPAC InChI | InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1 |
IUPAC InChI key | AUNGANRZJHBGPY-SCRDCRAPSA-N |
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wwPDB Information |
Atom count
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47 (27 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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1999-07-08
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Last modified at
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2020-06-17
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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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