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MIA : Summary
Code
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MIA
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One-letter code
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A
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Molecule name
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2-METHYLTHIO-N6-ISOPENTENYL-ADENOSINE-5'-MONOPHOSPHATE
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Systematic names
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Formula
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C16 H24 N5 O7 P S
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Formal charge
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0
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Molecular weight
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461.43 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
OP(=O)(O)OCC1OC(C(C1O)O)n2cnc3c(NC\C=C(\C)C)nc(nc23)SC |
SMILES
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CACTVS |
3.385 |
CSc1nc(NCC=C(C)C)c2ncn([CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O)c2n1 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
CC(=CCNc1c2c(nc(n1)SC)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)C |
Canonical SMILES
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CACTVS |
3.385 |
CSc1nc(NCC=C(C)C)c2ncn([C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O)c2n1 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
CC(=CCNc1c2c(nc(n1)SC)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)C |
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IUPAC InChI | InChI=1S/C16H24N5O7PS/c1-8(2)4-5-17-13-10-14(20-16(19-13)30-3)21(7-18-10)15-12(23)11(22)9(28-15)6-27-29(24,25)26/h4,7,9,11-12,15,22-23H,5-6H2,1-3H3,(H,17,19,20)(H2,24,25,26)/t9-,11-,12-,15-/m1/s1 |
IUPAC InChI key | XBXAAXAANNIENQ-SDBHATRESA-N |
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wwPDB Information |
Atom count
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54 (30 without Hydrogen)
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Polymer type
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Ribonucleotide
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Type description
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RNA LINKING
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Type code
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ATOMN
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Is modified
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Yes
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Standard parent
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A
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Defined at
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1999-07-08
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Last modified at
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2019-06-13
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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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