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- ChemComp-6K6: N-(furan-2-ylmethyl)adenosine 5'-(dihydrogen phosphate) -

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Basic information

EntryDatabase: PDB chemical components / ID: 6K6
NameName: N-(furan-2-ylmethyl)adenosine 5'-(dihydrogen phosphate)

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Chemical information

Composition
Formula: C15H18N5O8P / Number of atoms: 47 / Formula weight: 427.306 / Formal charge: 0
Others

4kxn

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6K6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4KXN
History
Create componentJun 10, 2013
Initial releaseFeb 5, 2014
External linksUniChem / ChemSpider / 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

ACDLabs 12.01O=P(O)(O)OCC4OC(n2cnc1c(ncnc12)NCc3occc3)C(O)C4O
CACTVS 3.370O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)n2cnc3c(NCc4occc4)ncnc23
OpenEye OEToolkits 1.7.6c1cc(oc1)CNc2c3c(ncn2)n(cn3)C4C(C(C(O4)COP(=O)(O)O)O)O

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SMILES CANONICAL

CACTVS 3.370O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3c(NCc4occc4)ncnc23
OpenEye OEToolkits 1.7.6c1cc(oc1)CNc2c3c(ncn2)n(cn3)[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)O)O)O

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InChI

InChI 1.03InChI=1S/C15H18N5O8P/c21-11-9(5-27-29(23,24)25)28-15(12(11)22)20-7-19-10-13(17-6-18-14(10)20)16-4-8-2-1-3-26-8/h1-3,6-7,9,11-12,15,21-22H,4-5H2,(H,16,17,18)(H2,23,24,25)/t9-,11-,12-,15-/m1/s1

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InChIKey

InChI 1.03WDFCXEWULSQTFC-SDBHATRESA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(furan-2-ylmethyl)adenosine 5'-(dihydrogen phosphate)
OpenEye OEToolkits 1.7.6[(2R,3S,4R,5R)-5-[6-(furan-2-ylmethylamino)purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate

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PDB entries

Showing all 1 items

PDB-4kxn:
Crystal structure of DNPH1 (RCL) with kinetine riboside monophosphate

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