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- ChemComp-LQJ: 3'-O-[(R)-{[(2S,3aS,4S,6S,6aS)-6-(6-amino-9H-purin-9-yl)-2-hydrox... -

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Basic information

EntryDatabase: PDB chemical components / ID: LQJ
NameName: 3'-O-[(R)-{[(2S,3aS,4S,6S,6aS)-6-(6-amino-9H-purin-9-yl)-2-hydroxy-2-oxotetrahydro-2H-2lambda~5~-furo[3,4-d][1,3,2]dioxaphosphol-4-yl]methoxy}(hydroxy)phosphoryl]adenosine

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Chemical information

Composition
Formula: C20H24N10O12P2 / Number of atoms: 68 / Formula weight: 658.412 / Formal charge: 0
Others

6o70

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LQJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6O70
History
Create componentMar 8, 2019
Initial releaseJul 31, 2019
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

ACDLabs 12.01P(O)(OC3C(CO)OC(n2c1c(c(ncn1)N)nc2)C3O)(=O)OCC6OC(n4cnc5c4ncnc5N)C7C6OP(=O)(O)O7
CACTVS 3.385Nc1ncnc2n(cnc12)[CH]3O[CH](CO)[CH](O[P](O)(=O)OC[CH]4O[CH]([CH]5O[P](O)(=O)O[CH]45)n6cnc7c(N)ncnc67)[CH]3O
OpenEye OEToolkits 2.0.7c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CO)OP(=O)(O)OCC4C5C(C(O4)n6cnc7c6ncnc7N)OP(=O)(O5)O)O)N

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SMILES CANONICAL

CACTVS 3.385Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O[P](O)(=O)OC[C@@H]4O[C@@H]([C@H]5O[P](O)(=O)O[C@@H]45)n6cnc7c(N)ncnc67)[C@H]3O
OpenEye OEToolkits 2.0.7c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)OP(=O)(O)OC[C@H]4[C@H]5[C@@H]([C@H](O4)n6cnc7c6ncnc7N)OP(=O)(O5)O)O)N

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InChI

InChI 1.03InChI=1S/C20H24N10O12P2/c21-15-9-17(25-3-23-15)29(5-27-9)19-11(32)12(7(1-31)38-19)40-43(33,34)37-2-8-13-14(42-44(35,36)41-13)20(39-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-32H,1-2H2,(H,33,34)(H,35,36)(H2,21,23,25)(H2,22,24,26)/t7-,8+,11-,12-,13+,14+,19-,20+/m1/s1

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InChIKey

InChI 1.03ZKDCIJKZCQKMKS-RJLGOGMOSA-N

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SYSTEMATIC NAME

ACDLabs 12.013'-O-[(R)-{[(2S,3aS,4S,6S,6aS)-6-(6-amino-9H-purin-9-yl)-2-hydroxy-2-oxotetrahydro-2H-2lambda~5~-furo[3,4-d][1,3,2]dioxaphosphol-4-yl]methoxy}(hydroxy)phosphoryl]adenosine
OpenEye OEToolkits 2.0.7[(3~{a}~{S},4~{S},6~{S},6~{a}~{S})-4-(6-aminopurin-9-yl)-2-oxidanyl-2-oxidanylidene-3~{a},4,6,6~{a}-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-6-yl]methyl [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl] hydrogen phosphate

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PDB entries

Showing all 5 items

PDB-6o6y:
Crystal structure of Csm6 in complex with cyclic-tetraadenylates (cA4) by cocrystallization of Csm6 and cA4

PDB-6o6z:
Crystal structure of Csm6 H381A in complex with cA4 by cocrystallization of cA4 and Csm6

PDB-6o70:
Crystal structure of Csm6 H132A mutant in complex with cA4 by cocrystallization of cA4 and Csm6 H132A mutant

PDB-7pq3:
Crystal Structure of the Ring Nuclease 0811 from Sulfolobus islandicus (Sis0811) in complex with its post-catalytic reaction product

PDB-8z3r:
The structure of type III CRISPR-associated deaminase in complex cA4

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