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- ChemComp-CXC: [[(2~{R},3~{S},4~{R},5~{R})-5-[2,6-bis(azanyl)purin-9-yl]-3,4-bis... -

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Basic information

EntryDatabase: PDB chemical components / ID: CXC
NameName: [[(2~{R},3~{S},4~{R},5~{R})-5-[2,6-bis(azanyl)purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate

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Chemical information

Composition
Formula: C10H17N6O13P3 / Number of atoms: 49 / Formula weight: 522.196 / Formal charge: 0
Others

6k4b
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CXC / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6K4B
History
Create componentMay 24, 2019
Initial releaseMar 30, 2022
External linksUniChem / ChemSpider / Brenda / ChEMBL / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / 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 3.385Nc1nc(N)c2ncn([CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O)c2n1
OpenEye OEToolkits 2.0.7c1nc2c(nc(nc2n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N)N

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SMILES CANONICAL

CACTVS 3.385Nc1nc(N)c2ncn([C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O)c2n1
OpenEye OEToolkits 2.0.7c1nc2c(nc(nc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N)N

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InChI

InChI 1.03InChI=1S/C10H17N6O13P3/c11-7-4-8(15-10(12)14-7)16(2-13-4)9-6(18)5(17)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,17-18H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H4,11,12,14,15)/t3-,5-,6-,9-/m1/s1

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InChIKey

InChI 1.03CABDYDUZLRXGTB-UUOKFMHZSA-N

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PDB entries

Showing all 2 items

PDB-7em3:
Crystal structure of the PI5P4Kbeta-2a-ATP complex

PDB-7em8:
Crystal structure of the PI5P4Kbeta T201M-2a-ATP complex

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