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- ChemComp-6JR: 3-[(2S,4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxotetrahydro-2H,4H-2lambda... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6JR
NameName: 3-[(2S,4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxotetrahydro-2H,4H-2lambda~5~-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-phenyl-3,4-dihydro-9H-imidazo[1,2-a]purin-9-one
Synonyms: PET-cGMP

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Chemical information

Composition
Formula: C18H16N5O7P / Number of atoms: 47 / Formula weight: 445.323 / Formal charge: 0
Others

5jd7

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6JR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5JD7
History
Create componentApr 19, 2016
Modify synonymsSep 26, 2016
Initial releaseAug 9, 2017
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

ACDLabs 12.01n54C(c3ncn(C2OC1COP(OC1C2O)(O)=O)c3Nc4nc(c5)c6ccccc6)=O
CACTVS 3.385O[CH]1[CH]2O[P](O)(=O)OC[CH]2O[CH]1n3cnc4C(=O)n5cc(nc5Nc34)c6ccccc6
OpenEye OEToolkits 2.0.4c1ccc(cc1)c2cn3c(n2)Nc4c(ncn4C5C(C6C(O5)COP(=O)(O6)O)O)C3=O

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SMILES CANONICAL

CACTVS 3.385O[C@@H]1[C@@H]2O[P](O)(=O)OC[C@H]2O[C@H]1n3cnc4C(=O)n5cc(nc5Nc34)c6ccccc6
OpenEye OEToolkits 2.0.4c1ccc(cc1)c2cn3c(n2)Nc4c(ncn4[C@H]5[C@@H]([C@H]6[C@H](O5)COP(=O)(O6)O)O)C3=O

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InChI

InChI 1.03InChI=1S/C18H16N5O7P/c24-13-14-11(7-28-31(26,27)30-14)29-17(13)23-8-19-12-15(23)21-18-20-10(6-22(18)16(12)25)9-4-2-1-3-5-9/h1-6,8,11,13-14,17,24H,7H2,(H,20,21)(H,26,27)/t11-,13-,14-,17-/m1/s1

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InChIKey

InChI 1.03TVSIKYJKUPRIDV-LSCFUAHRSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-[(2S,4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxotetrahydro-2H,4H-2lambda~5~-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-phenyl-3,4-dihydro-9H-imidazo[1,2-a]purin-9-one
OpenEye OEToolkits 2.0.43-[(4~{a}~{R},6~{R},7~{R},7~{a}~{S})-2,7-bis(oxidanyl)-2-oxidanylidene-4~{a},6,7,7~{a}-tetrahydro-4~{H}-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-phenyl-4~{H}-imidazo[1,2-a]purin-9-one

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PDB entries

Showing all 1 items

PDB-5jd7:
PKG I's Carboxyl Terminal Cyclic Nucleotide Binding Domain (CNB-B) in a complex with PET-cGMP

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