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- ChemComp-JSJ: 5'-O-[(S)-hydroxy{[(S)-hydroxy{[(1-hydroxy-2,2,5,5-tetramethyl-2,... -

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Basic information

EntryDatabase: PDB chemical components / ID: JSJ
NameName: 5'-O-[(S)-hydroxy{[(S)-hydroxy{[(1-hydroxy-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-3-yl)methyl]disulfanyl}phosphoryl]oxy}phosphoryl]adenosine

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Chemical information

Composition
Formula: C19H30N6O10P2S2 / Number of atoms: 69 / Formula weight: 628.553 / Formal charge: 0
Others

6mi6

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JSJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6MI6
History
Create componentSep 20, 2018
Initial releaseDec 5, 2018
External linksUniChem / ChemSpider / PubChem / 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 12.01C1(OC(C(C1O)O)COP(=O)(O)OP(O)(=O)SSCC2=CC(C)(N(C2(C)C)O)C)n3c4c(nc3)c(ncn4)N
CACTVS 3.385CC1(C)C=C(CSS[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34)C(C)(C)N1O
OpenEye OEToolkits 2.0.6CC1(C=C(C(N1O)(C)C)CSSP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)C

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SMILES CANONICAL

CACTVS 3.385CC1(C)C=C(CSS[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34)C(C)(C)N1O
OpenEye OEToolkits 2.0.6CC1(C=C(C(N1O)(C)C)CSSP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O)C

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InChI

InChI 1.03InChI=1S/C19H30N6O10P2S2/c1-18(2)5-10(19(3,4)25(18)28)7-38-39-37(31,32)35-36(29,30)33-6-11-13(26)14(27)17(34-11)24-9-23-12-15(20)21-8-22-16(12)24/h5,8-9,11,13-14,17,26-28H,6-7H2,1-4H3,(H,29,30)(H,31,32)(H2,20,21,22)/t11-,13-,14-,17-/m1/s1

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InChIKey

InChI 1.03FXTBVPRAZDKBSQ-LSCFUAHRSA-N

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SYSTEMATIC NAME

ACDLabs 12.015'-O-[(S)-hydroxy{[(S)-hydroxy{[(1-hydroxy-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-3-yl)methyl]disulfanyl}phosphoryl]oxy}phosphoryl]adenosine
OpenEye OEToolkits 2.0.6[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-[(2,2,5,5-tetramethyl-1-oxidanyl-pyrrol-3-yl)methyldisulfanyl]phosphinic acid

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PDB entries

Showing all 1 items

PDB-6mi6:
STRUCTURE OF CHEA DOMAIN P4 IN COMPLEX WITH AN ADP ANALOG

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