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- ChemComp-Q2A: 3-{[(3S)-3-({6-amino-8-[(6-iodo-2H-1,3-benzodioxol-5-yl)sulfanyl]... -

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Basic information

EntryDatabase: PDB chemical components / ID: Q2A
NameName: 3-{[(3S)-3-({6-amino-8-[(6-iodo-2H-1,3-benzodioxol-5-yl)sulfanyl]-9H-purin-9-yl}methyl)piperidin-1-yl]methyl}benzene-1-sulfonyl fluoride

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Chemical information

Composition
Formula: C25H24FIN6O4S2 / Number of atoms: 63 / Formula weight: 682.529 / Formal charge: 0
Others

6u9a

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: Q2A / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6U9A
History
Create componentSep 10, 2019
Initial releaseFeb 19, 2020
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 12.01C(C2CN(Cc1cccc(S(=O)(F)=O)c1)CCC2)n4c3ncnc(c3nc4Sc5c(cc6c(c5)OCO6)I)N
CACTVS 3.385Nc1ncnc2n(C[CH]3CCCN(C3)Cc4cccc(c4)[S](F)(=O)=O)c(Sc5cc6OCOc6cc5I)nc12
OpenEye OEToolkits 2.0.7c1cc(cc(c1)S(=O)(=O)F)CN2CCCC(C2)Cn3c4c(c(ncn4)N)nc3Sc5cc6c(cc5I)OCO6

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SMILES CANONICAL

CACTVS 3.385Nc1ncnc2n(C[C@H]3CCCN(C3)Cc4cccc(c4)[S](F)(=O)=O)c(Sc5cc6OCOc6cc5I)nc12
OpenEye OEToolkits 2.0.7c1cc(cc(c1)S(=O)(=O)F)CN2CCC[C@@H](C2)Cn3c4c(c(ncn4)N)nc3Sc5cc6c(cc5I)OCO6

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InChI

InChI 1.03InChI=1S/C25H24FIN6O4S2/c26-39(34,35)17-5-1-3-15(7-17)10-32-6-2-4-16(11-32)12-33-24-22(23(28)29-13-30-24)31-25(33)38-21-9-20-19(8-18(21)27)36-14-37-20/h1,3,5,7-9,13,16H,2,4,6,10-12,14H2,(H2,28,29,30)/t16-/m0/s1

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InChIKey

InChI 1.03GWFJRSCGJINASO-INIZCTEOSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-{[(3S)-3-({6-amino-8-[(6-iodo-2H-1,3-benzodioxol-5-yl)sulfanyl]-9H-purin-9-yl}methyl)piperidin-1-yl]methyl}benzene-1-sulfonyl fluoride
OpenEye OEToolkits 2.0.73-[[(3~{S})-3-[[6-azanyl-8-[(6-iodanyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]methyl]piperidin-1-yl]methyl]benzenesulfonyl fluoride

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PDB entries

Showing all 2 items

PDB-6u9a:
Hsp90a NTD K58R bound reversibly to sulfonyl fluoride 5

PDB-6u9b:
Hsp90a NTD covalently bound to sulfonyl fluoride 5 at K58

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