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- ChemComp-JB6: (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[2-[[(2S)-3-[[(2R,3S,4R,5R)... -

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Open data


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Basic information

EntryDatabase: PDB chemical components / ID: JB6
NameName: (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[2-[[(2S)-3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-sulfanyl-phosphoryl]oxy-2-oxidanyl-propoxy]-sulfanyl-phosphoryl]oxyethyl]oxolane-3,4-diol

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Chemical information

Composition
Formula: C24H34N10O13P2S2 / Number of atoms: 85 / Formula weight: 796.663 / Formal charge: 0
Others

4zkl

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JB6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4ZKL
History
Create componentApr 30, 2015
Initial releaseMar 2, 2016
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385Nc1ncnc2n(cnc12)[CH]3O[CH](CCO[P](S)(=O)OC[CH](O)CO[P](S)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)[CH](O)[CH]3O
OpenEye OEToolkits 1.9.2c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CCOP(=O)(OCC(COP(=O)(OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)S)O)S)O)O)N

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SMILES CANONICAL

CACTVS 3.385Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CCO[P@](S)(=O)OC[C@H](O)CO[P@@](S)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.9.2c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CCO[P@](=O)(OC[C@@H](CO[P@@](=O)(OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)S)O)S)O)O)N

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InChI

InChI 1.03InChI=1S/C24H34N10O13P2S2/c25-19-13-21(29-6-27-19)33(8-31-13)23-17(38)15(36)11(46-23)1-2-42-48(40,50)43-3-10(35)4-44-49(41,51)45-5-12-16(37)18(39)24(47-12)34-9-32-14-20(26)28-7-30-22(14)34/h6-12,15-18,23-24,35-39H,1-5H2,(H,40,50)(H,41,51)(H2,25,27,29)(H2,26,28,30)/t10-,11+,12+,15+,16+,17+,18+,23+,24+,48+,49-/m0/s1

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InChIKey

InChI 1.03OABPMBSLNAAXBR-CZUYOEIMSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.9.2(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[2-[[(2S)-3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-sulfanyl-phosphoryl]oxy-2-oxidanyl-propoxy]-sulfanyl-phosphoryl]oxyethyl]oxolane-3,4-diol

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PDB entries

Showing all 1 items

PDB-4zkl:
Crystal structure of human histidine triad nucleotide-binding protein 1 (hHINT1) complexed with JB419 (AP4A analog)

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