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- ChemComp-N6P: 6-(naphthalen-2-yl)-9-(5-O-phosphono-beta-D-ribofuranosyl)-9H-purine -

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Basic information

EntryDatabase: PDB chemical components / ID: N6P
NameName: 6-(naphthalen-2-yl)-9-(5-O-phosphono-beta-D-ribofuranosyl)-9H-purine
Synonyms: 6-Naphthylpurine riboside 5'-monophosphate

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Chemical information

Composition
Formula: C20H19N4O7P / Number of atoms: 51 / Formula weight: 458.361 / Formal charge: 0
Others

4p5d

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: N6P / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4P5D
History
Create componentMar 21, 2014
Initial releaseAug 20, 2014
Modify descriptorSep 5, 2014
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / SureChEMBL / ZINC / 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 12.01O=P(O)(O)OCC5OC(n2cnc1c(ncnc12)c4cc3ccccc3cc4)C(O)C5O
CACTVS 3.385O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)n2cnc3c2ncnc3c4ccc5ccccc5c4
OpenEye OEToolkits 1.9.2c1ccc2cc(ccc2c1)c3c4c(ncn3)n(cn4)C5C(C(C(O5)COP(=O)(O)O)O)O

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SMILES CANONICAL

CACTVS 3.385O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3c2ncnc3c4ccc5ccccc5c4
OpenEye OEToolkits 1.9.2c1ccc2cc(ccc2c1)c3c4c(ncn3)n(cn4)[C@H]5[C@@H]([C@@H]([C@H](O5)COP(=O)(O)O)O)O

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InChI

InChI 1.03InChI=1S/C20H19N4O7P/c25-17-14(8-30-32(27,28)29)31-20(18(17)26)24-10-23-16-15(21-9-22-19(16)24)13-6-5-11-3-1-2-4-12(11)7-13/h1-7,9-10,14,17-18,20,25-26H,8H2,(H2,27,28,29)/t14-,17-,18-,20-/m1/s1

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InChIKey

InChI 1.03LQGRESLLVHYRLI-VXXKDZQQSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-(naphthalen-2-yl)-9-(5-O-phosphono-beta-D-ribofuranosyl)-9H-purine
OpenEye OEToolkits 1.9.2[(2R,3S,4R,5R)-5-(6-naphthalen-2-ylpurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate

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PDB entries

Showing all 2 items

PDB-4p5d:
CRYSTAL STRUCTURE OF RAT DNPH1 (RCL) WITH 6-NAPHTHYL-PURINE-RIBOSIDE-MONOPHOSPHATE

PDB-4p5e:
CRYSTAL STRUCTURE OF HUMAN DNPH1 (RCL) WITH 6-NAPHTHYL-PURINE-RIBOSIDE-MONOPHOSPHATE

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