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HR6 : Summary
Code
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HR6
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One-letter code
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X
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Molecule name
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(2S,4aR,6R,7R,7aS)-6-[6-amino-8-(benzylsulfanyl)-9H-purin-9-yl]-2-sulfanyltetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol 2-oxide
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Systematic names
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Formula
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C17 H18 N5 O5 P S2
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Formal charge
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0
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Molecular weight
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467.459 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O=P4(OCC5OC(n2c3ncnc(N)c3nc2SCc1ccccc1)C(O)C5O4)S |
SMILES
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CACTVS |
3.385 |
Nc1ncnc2n([CH]3O[CH]4CO[P](S)(=O)O[CH]4[CH]3O)c(SCc5ccccc5)nc12 |
SMILES
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OpenEye OEToolkits |
1.7.6 |
c1ccc(cc1)CSc2nc3c(ncnc3n2C4C(C5C(O4)COP(=O)(O5)S)O)N |
Canonical SMILES
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CACTVS |
3.385 |
Nc1ncnc2n([C@@H]3O[C@@H]4CO[P@@](S)(=O)O[C@H]4[C@H]3O)c(SCc5ccccc5)nc12 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
c1ccc(cc1)CSc2nc3c(ncnc3n2[C@H]4[C@@H]([C@H]5[C@H](O4)CO[P@@](=O)(O5)S)O)N |
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IUPAC InChI | InChI=1S/C17H18N5O5PS2/c18-14-11-15(20-8-19-14)22(17(21-11)30-7-9-4-2-1-3-5-9)16-12(23)13-10(26-16)6-25-28(24,29)27-13/h1-5,8,10,12-13,16,23H,6-7H2,(H,24,29)(H2,18,19,20)/t10-,12-,13-,16-,28+/m1/s1 |
IUPAC InChI key | CXSXQZZDDPUUEA-LXJUGQNYSA-N |
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wwPDB Information |
Atom count
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48 (30 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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2013-09-12
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Last modified at
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2014-08-29
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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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