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- ChemComp-6ZA: 2-amino-9-[(2R,4aR,6R,7R,7aS)-2,7-dihydroxy-2-sulfanylidenetetrah... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6ZA
NameName: 2-amino-9-[(2R,4aR,6R,7R,7aS)-2,7-dihydroxy-2-sulfanylidenetetrahydro-2H,4H-2lambda~5~-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-3,9-dihydro-6H-purin-6-one

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Chemical information

Composition
Formula: C10H12N5O6PS / Number of atoms: 35 / Formula weight: 361.271 / Formal charge: 0
Others

5l0n

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6ZA / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5L0N
History
Create componentJul 28, 2016
Modify formulaJul 28, 2016
Modify formulaJul 29, 2016
Initial releaseAug 2, 2017
Other modificationDec 11, 2019
External linksUniChem / ChemSpider / ChEBI / 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 12.01N=4C(c3ncn(C2OC1COP(=S)(OC1C2O)O)c3NC=4N)=O
CACTVS 3.385NC1=NC(=O)c2ncn([CH]3O[CH]4CO[P](O)(=S)O[CH]4[CH]3O)c2N1
OpenEye OEToolkits 2.0.5c1nc2c(n1C3C(C4C(O3)COP(=S)(O4)O)O)NC(=NC2=O)N

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SMILES CANONICAL

CACTVS 3.385NC1=NC(=O)c2ncn([C@@H]3O[C@@H]4CO[P@@](O)(=S)O[C@H]4[C@H]3O)c2N1
OpenEye OEToolkits 2.0.5c1nc2c(n1[C@H]3[C@@H]([C@H]4[C@H](O3)COP(=S)(O4)O)O)NC(=NC2=O)N

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InChI

InChI 1.03InChI=1S/C10H12N5O6PS/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6-3(20-9)1-19-22(18,23)21-6/h2-3,5-6,9,16H,1H2,(H,18,23)(H3,11,13,14,17)/t3-,5-,6-,9-,22-/m1/s1

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InChIKey

InChI 1.03JZAJZXRXCHCRMU-KVBUDSETSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-amino-9-[(2R,4aR,6R,7R,7aS)-2,7-dihydroxy-2-sulfanylidenetetrahydro-2H,4H-2lambda~5~-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-3,9-dihydro-6H-purin-6-one
OpenEye OEToolkits 2.0.59-[(4~{a}~{R},6~{R},7~{R},7~{a}~{S})-2,7-bis(oxidanyl)-2-sulfanylidene-4~{a},6,7,7~{a}-tetrahydro-4~{H}-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-azanyl-3~{H}-purin-6-one

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PDB entries

Showing all 1 items

PDB-5l0n:
PKG I's Carboxyl Terminal Cyclic Nucleotide Binding Domain (CNB-B) in a complex with RP-cGMP

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