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- ChemComp-GKH: [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: GKH
NameName: [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[[2-[(~{E})-2-(6-oxidanyl-1,3-benzothiazol-2-yl)ethenyl]-1,3-thiazol-4-yl]carbonyl]sulfamate

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Chemical information

Composition
Formula: C23H20N8O8S3 / Number of atoms: 62 / Formula weight: 632.649 / Formal charge: 0
Others

6hps

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: GKH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6HPS
History
Create componentSep 21, 2018
Other modificationSep 21, 2018
Initial releaseOct 23, 2019
External linksUniChem / ChemSpider / PubChem / 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](CO[S](=O)(=O)NC(=O)c4csc(C=Cc5sc6cc(O)ccc6n5)n4)[CH](O)[CH]3O
OpenEye OEToolkits 2.0.6c1cc2c(cc1O)sc(n2)C=Cc3nc(cs3)C(=O)NS(=O)(=O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O

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SMILES CANONICAL

CACTVS 3.385Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[S](=O)(=O)NC(=O)c4csc(/C=C/c5sc6cc(O)ccc6n5)n4)[C@@H](O)[C@H]3O
OpenEye OEToolkits 2.0.6c1cc2c(cc1O)sc(n2)/C=C/c3nc(cs3)C(=O)NS(=O)(=O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O

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InChI

InChI 1.03InChI=1S/C23H20N8O8S3/c24-20-17-21(26-8-25-20)31(9-27-17)23-19(34)18(33)13(39-23)6-38-42(36,37)30-22(35)12-7-40-15(29-12)3-4-16-28-11-2-1-10(32)5-14(11)41-16/h1-5,7-9,13,18-19,23,32-34H,6H2,(H,30,35)(H2,24,25,26)/b4-3+/t13-,18-,19-,23-/m1/s1

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InChIKey

InChI 1.03JXXQGJFRVFVJAK-AWGXURSZSA-N

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PDB entries

Showing all 1 items

PDB-6hps:
Near-infrared dual bioluminescence imaging in vivo using infra-luciferin

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