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- ChemComp-R6S: N~4~-[1-(tert-butylsulfonyl)-2,3-dihydro-1H-indol-6-yl]-N~2~-[3-f... -

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Basic information

EntryDatabase: PDB chemical components / ID: R6S
NameName: N~4~-[1-(tert-butylsulfonyl)-2,3-dihydro-1H-indol-6-yl]-N~2~-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyrimidine-2,4-diamine

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Chemical information

Composition
Formula: C29H37FN6O2S / Number of atoms: 76 / Formula weight: 552.706 / Formal charge: 0
Others

6vnf

Type: non-polymer / PDB classification: HETAIN / Three letter code: R6S / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6VNF
History
Create componentFeb 3, 2020
Initial releaseFeb 17, 2021
External linksUniChem / ChemSpider / ChEMBL / PubChem / SureChEMBL / 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 12.01c5c(Nc3nc(Nc2ccc(C1CCN(CC1)C)c(c2)F)ncc3C)cc4c(CCN4S(C(C)(C)C)(=O)=O)c5
CACTVS 3.385CN1CCC(CC1)c2ccc(Nc3ncc(C)c(Nc4ccc5CCN(c5c4)[S](=O)(=O)C(C)(C)C)n3)cc2F
OpenEye OEToolkits 2.0.7Cc1cnc(nc1Nc2ccc3c(c2)N(CC3)S(=O)(=O)C(C)(C)C)Nc4ccc(c(c4)F)C5CCN(CC5)C

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SMILES CANONICAL

CACTVS 3.385CN1CCC(CC1)c2ccc(Nc3ncc(C)c(Nc4ccc5CCN(c5c4)[S](=O)(=O)C(C)(C)C)n3)cc2F
OpenEye OEToolkits 2.0.7Cc1cnc(nc1Nc2ccc3c(c2)N(CC3)S(=O)(=O)C(C)(C)C)Nc4ccc(c(c4)F)C5CCN(CC5)C

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InChI

InChI 1.03InChI=1S/C29H37FN6O2S/c1-19-18-31-28(33-22-8-9-24(25(30)16-22)20-10-13-35(5)14-11-20)34-27(19)32-23-7-6-21-12-15-36(26(21)17-23)39(37,38)29(2,3)4/h6-9,16-18,20H,10-15H2,1-5H3,(H2,31,32,33,34)

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InChIKey

InChI 1.03CIDSGDKXNGKZIH-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N~4~-[1-(tert-butylsulfonyl)-2,3-dihydro-1H-indol-6-yl]-N~2~-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyrimidine-2,4-diamine
OpenEye OEToolkits 2.0.7~{N}4-(1-~{tert}-butylsulfonyl-2,3-dihydroindol-6-yl)-~{N}2-[3-fluoranyl-4-(1-methylpiperidin-4-yl)phenyl]-5-methyl-pyrimidine-2,4-diamine

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PDB entries

Showing all 2 items

PDB-6vnf:
JAK2 JH1 in complex with MA9-086

PDB-7rek:
Crystal structure of the first bromodomain (BD1) of human BRD4 in complex with dual BRD4-JAK2 inhibitor MA9-086

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