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- ChemComp-D4F: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-y... -

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Basic information

EntryDatabase: PDB chemical components / ID: D4F
NameName: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] (4S)-2-(6-oxidanyl-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylate
Synonyms: Luciferyl adenylate

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Chemical information

Composition
Formula: C21H20N7O9PS2 / Number of atoms: 60 / Formula weight: 609.529 / Formal charge: 0
Others

6k4d

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: D4F / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6K4D
History
Create componentJun 25, 2019
Initial releaseMay 27, 2020
Modify synonymsMar 1, 2021
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](CO[P](O)(=O)OC(=O)[CH]4CSC(=N4)c5sc6cc(O)ccc6n5)[CH](O)[CH]3O
OpenEye OEToolkits 2.0.7c1cc2c(cc1O)sc(n2)C3=NC(CS3)C(=O)OP(=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[P](O)(=O)OC(=O)[C@H]4CSC(=N4)c5sc6cc(O)ccc6n5)[C@@H](O)[C@H]3O
OpenEye OEToolkits 2.0.7c1cc2c(cc1O)sc(n2)C3=N[C@H](CS3)C(=O)OP(=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/C21H20N7O9PS2/c22-16-13-17(24-6-23-16)28(7-25-13)20-15(31)14(30)11(36-20)4-35-38(33,34)37-21(32)10-5-39-18(27-10)19-26-9-2-1-8(29)3-12(9)40-19/h1-3,6-7,10-11,14-15,20,29-31H,4-5H2,(H,33,34)(H2,22,23,24)/t10-,11-,14-,15-,20-/m1/s1

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InChIKey

InChI 1.03DVLIEEOCYVGZDS-RIWZETFMSA-N

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PDB entries

Showing all 1 items

PDB-6k4d:
Ancestral luciferase AncLamp in complex with ATP and D-luciferin

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