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- ChemComp-BMR: ((2R,3S,5R)-3-hydroxy-5-(3-methoxynaphthalen-2-yl)methyl-tetrahyd... -

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Basic information

EntryDatabase: PDB chemical components / ID: BMR
NameName: ((2R,3S,5R)-3-hydroxy-5-(3-methoxynaphthalen-2-yl)methyl-tetrahydrogen-triphosphate
Synonyms: dNaM-Triphosphate

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Chemical information

Composition
Formula: C16H21O13P3 / Number of atoms: 53 / Formula weight: 514.251 / Formal charge: 0
Others

4c8k

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BMR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4C8k
History
Create componentOct 2, 2013
Other modificationOct 14, 2013
Initial releaseDec 11, 2013
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 3.385COc1cc2ccccc2cc1[CH]3C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O3
OpenEye OEToolkits 1.7.6COc1cc2ccccc2cc1C3CC(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O

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SMILES CANONICAL

CACTVS 3.385COc1cc2ccccc2cc1[C@H]3C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O3
OpenEye OEToolkits 1.7.6COc1cc2ccccc2cc1[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O

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InChI

InChI 1.03InChI=1S/C16H21O13P3/c1-25-14-7-11-5-3-2-4-10(11)6-12(14)15-8-13(17)16(27-15)9-26-31(21,22)29-32(23,24)28-30(18,19)20/h2-7,13,15-17H,8-9H2,1H3,(H,21,22)(H,23,24)(H2,18,19,20)/p-4/t13-,15+,16+/m0/s1

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InChIKey

InChI 1.03OYLYLYUMXXAEFZ-NUEKZKHPSA-J

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PDB entries

Showing all 1 items

PDB-4c8k:
Crystal structure of the large fragment of DNA polymerase I from Thermus Aquaticus in a partially closed complex with the artificial base pair d5SICS-dNaMTP

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