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- ChemComp-WNU: 2-(~2~H_2_)amino-8-[(4-chlorophenyl)sulfanyl]-9-[(2S,4aR,6R,7R,7a... -

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Basic information

EntryDatabase: PDB chemical components / ID: WNU
NameName: 2-(~2~H_2_)amino-8-[(4-chlorophenyl)sulfanyl]-9-[(2S,4aR,6R,7R,7aS)-2-hydroxy-7-(~2~H)hydroxy-2-oxotetrahydro-2H,4H-2lambda~5~-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl](~2~H)-1,9-dihydro-6H-purin-6-one

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Chemical information

Composition
Formula: C16H15ClN5O7PS / Number of atoms: 46 / Formula weight: 487.811 / Formal charge: 0
Others

6bq8

Type: non-polymer / PDB classification: HETAIN / Three letter code: WNU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6BQ8
History
Create componentOct 4, 2022
Initial releaseMay 10, 2023
Modify formulaMay 11, 2023
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 12.01Clc1ccc(cc1)Sc1nc2c(N=C(N)NC2=O)n1C1OC2COP(=O)(O)OC2C1O
CACTVS 3.385NC1=Nc2n([CH]3O[CH]4CO[P](O)(=O)O[CH]4[CH]3O)c(Sc5ccc(Cl)cc5)nc2C(=O)N1
OpenEye OEToolkits 2.0.7c1cc(ccc1Sc2nc3c(n2C4C(C5C(O4)COP(=O)(O5)O)O)N=C(NC3=O)N)Cl

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SMILES CANONICAL

CACTVS 3.385NC1=Nc2n([C@@H]3O[C@@H]4CO[P](O)(=O)O[C@H]4[C@H]3O)c(Sc5ccc(Cl)cc5)nc2C(=O)N1
OpenEye OEToolkits 2.0.7c1cc(ccc1Sc2nc3c(n2[C@H]4[C@@H]([C@H]5[C@H](O4)COP(=O)(O5)O)O)N=C(NC3=O)N)Cl

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InChI

InChI 1.06InChI=1S/C16H15ClN5O7PS/c17-6-1-3-7(4-2-6)31-16-19-9-12(20-15(18)21-13(9)24)22(16)14-10(23)11-8(28-14)5-27-30(25,26)29-11/h1-4,8,10-11,14,23H,5H2,(H,25,26)(H3,18,20,21,24)/t8-,10-,11-,14-/m1/s1

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InChIKey

InChI 1.06ZDJHIEHUVPCEDK-IDTAVKCVSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-amino-8-[(4-chlorophenyl)sulfanyl]-9-[(2S,4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxotetrahydro-2H,4H-2lambda~5~-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-1,9-dihydro-6H-purin-6-one
OpenEye OEToolkits 2.0.79-[(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]-2-azanyl-8-(4-chlorophenyl)sulfanyl-1~{H}-purin-6-one

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PDB entries

Showing all 1 items

PDB-6bq8:
Joint X-ray/neutron structure of PKG II CNB-B domain in complex with 8-pCPT-cGMP

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