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A52 : Summary
Code
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A52
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One-letter code
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X
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Molecule name
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3-AMINOMETHYL-7-(ETHOXY)-3H-BENZO[C][1,2]OXABOROL-1-OL modified adenosine
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Systematic names
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Formula
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C20 H23 B N6 O9 P
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Formal charge
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-3
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Molecular weight
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533.216 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
CCOc1cccc2[CH](CN)O[B-]3(O[CH]4[CH](CO[P]([O-])([O-])=O)O[CH]([CH]4O3)n5cnc6c(N)ncnc56)c12 |
SMILES
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OpenEye OEToolkits |
1.7.6 |
[B-]12(c3c(cccc3OCC)C(O1)CN)OC4C(OC(C4O2)n5cnc6c5ncnc6N)COP(=O)([O-])[O-] |
Canonical SMILES
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CACTVS |
3.385 |
CCOc1cccc2[C@@H](CN)O[B-]3(O[C@@H]4[C@@H](CO[P]([O-])([O-])=O)O[C@H]([C@@H]4O3)n5cnc6c(N)ncnc56)c12 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
[B-]12(c3c(cccc3OCC)[C@H](O1)CN)O[C@@H]4[C@H](O[C@H]([C@@H]4O2)n5cnc6c5ncnc6N)COP(=O)([O-])[O-] |
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IUPAC InChI | InChI=1S/C20H25BN6O9P/c1-2-31-11-5-3-4-10-12(6-22)34-21(14(10)11)35-16-13(7-32-37(28,29)30)33-20(17(16)36-21)27-9-26-15-18(23)24-8-25-19(15)27/h3-5,8-9,12-13,16-17,20H,2,6-7,22H2,1H3,(H2,23,24,25)(H2,28,29,30)/q-1/p-2/t12-,13-,16-,17-,20-,21+/m1/s1 |
IUPAC InChI key | WLOBNXOMDQETEC-IMBSHPNCSA-L |
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wwPDB Information |
Atom count
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60 (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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2015-02-03
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Last modified at
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2016-02-26
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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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