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7JO : Summary
Code
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7JO
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One-letter code
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X
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Molecule name
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N-[1-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]propan-2-yl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide
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Systematic names
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Formula
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C25 H25 F N6 O6
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Formal charge
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0
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Molecular weight
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524.501 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
C[CH](C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)NC(=O)c4cc(cc(O)c4O)c5ccc(F)cc5 |
SMILES
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OpenEye OEToolkits |
2.0.6 |
CC(CC1C(C(C(O1)n2cnc3c2ncnc3N)O)O)NC(=O)c4cc(cc(c4O)O)c5ccc(cc5)F |
Canonical SMILES
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CACTVS |
3.385 |
C[C@H](C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)NC(=O)c4cc(cc(O)c4O)c5ccc(F)cc5 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
C[C@H](C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)NC(=O)c4cc(cc(c4O)O)c5ccc(cc5)F |
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IUPAC InChI | InChI=1S/C25H25FN6O6/c1-11(31-24(37)15-7-13(8-16(33)19(15)34)12-2-4-14(26)5-3-12)6-17-20(35)21(36)25(38-17)32-10-30-18-22(27)28-9-29-23(18)32/h2-5,7-11,17,20-21,25,33-36H,6H2,1H3,(H,31,37)(H2,27,28,29)/t11-,17-,20-,21-,25-/m1/s1 |
IUPAC InChI key | PQAIDYIFCYLFAS-RGJCZRFTSA-N |
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wwPDB Information |
Atom count
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63 (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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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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2016-11-02
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Last modified at
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2017-11-17
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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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