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BT5 : Summary
Code
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BT5
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One-letter code
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N
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Molecule name
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BIOTINYL-5-AMP
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Systematic names
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Formula
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C20 H28 N7 O9 P S
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Formal charge
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0
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Molecular weight
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573.517 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=C1NC2C(SCC2N1)CCCCC(=O)OP(=O)(O)OCC5OC(n3c4ncnc(N)c4nc3)C(O)C5O |
SMILES
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CACTVS |
3.385 |
Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)OC(=O)CCCC[CH]4SC[CH]5NC(=O)N[CH]45)[CH](O)[CH]3O |
SMILES
|
OpenEye OEToolkits |
1.7.5 |
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OC(=O)CCCCC4C5C(CS4)NC(=O)N5)O)O)N |
Canonical SMILES
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CACTVS |
3.385 |
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)OC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]45)[C@@H](O)[C@H]3O |
Canonical SMILES
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OpenEye OEToolkits |
1.7.5 |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)OC(=O)CCCC[C@H]4[C@@H]5[C@H](CS4)NC(=O)N5)O)O)N |
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IUPAC InChI | InChI=1S/C20H28N7O9PS/c21-17-14-18(23-7-22-17)27(8-24-14)19-16(30)15(29)10(35-19)5-34-37(32,33)36-12(28)4-2-1-3-11-13-9(6-38-11)25-20(31)26-13/h7-11,13,15-16,19,29-30H,1-6H2,(H,32,33)(H2,21,22,23)(H2,25,26,31)/t9-,10+,11-,13-,15+,16+,19+/m0/s1 |
IUPAC InChI key | UTQCSTJVMLODHM-RHCAYAJFSA-N |
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wwPDB Information |
Atom count
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66 (38 without Hydrogen)
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Polymer type
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Bound ligand
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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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Not Assigned
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Defined at
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2004-10-06
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Last modified at
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2012-01-05
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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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