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- ChemComp-73T: 6-Fluoro-5-(R)-(3-(S)-(8-fluoro-1-methyl-2,4-dioxo-1,2-dihydroqui... -

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Basic information

EntryDatabase: PDB chemical components / ID: 73T
NameName: 6-Fluoro-5-(R)-(3-(S)-(8-fluoro-1-methyl-2,4-dioxo-1,2-dihydroquinazolin-3(4H)-yl)-2-methylphenyl)-2-(S)-(2-hydroxypropan-2-yl)-2,3,4,9-tetrahydro-1H-carbazole-8-carboxamide
Synonyms: (2S)-6-fluoro-5-[3-(8-fluoro-1-methyl-2,4-dioxo-1,4-dihydroquinazolin-3(2H)-yl)-2-methylphenyl]-2-(2-hydroxypropan-2-yl)-2,3,4,9-tetrahydro-1H-carbazole-8-carboxamide

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Chemical information

Composition
Formula: C32H30F2N4O4 / Number of atoms: 72 / Formula weight: 572.602 / Formal charge: 0
Others

5t18

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 73T / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5T18
History
Create componentAug 19, 2016
Modify nameFeb 23, 2017
Initial releaseMar 8, 2017
Modify synonymsMar 13, 2021
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 12.01C6c5c4c(c(C(N)=O)cc(c4c1cccc(c1C)N3C(=O)N(C)c2c(cccc2F)C3=O)F)nc5CC(C6)C(C)(O)C
CACTVS 3.385CN1C(=O)N(C(=O)c2cccc(F)c12)c3cccc(c3C)c4c(F)cc(C(N)=O)c5[nH]c6C[CH](CCc6c45)C(C)(C)O
OpenEye OEToolkits 2.0.5Cc1c(cccc1N2C(=O)c3cccc(c3N(C2=O)C)F)c4c(cc(c5c4c6c([nH]5)CC(CC6)C(C)(C)O)C(=O)N)F

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SMILES CANONICAL

CACTVS 3.385CN1C(=O)N(C(=O)c2cccc(F)c12)c3cccc(c3C)c4c(F)cc(C(N)=O)c5[nH]c6C[C@H](CCc6c45)C(C)(C)O
OpenEye OEToolkits 2.0.5Cc1c(cccc1N2C(=O)c3cccc(c3N(C2=O)C)F)c4c(cc(c5c4c6c([nH]5)C[C@H](CC6)C(C)(C)O)C(=O)N)F

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InChI

InChI 1.03InChI=1S/C32H30F2N4O4/c1-15-17(7-6-10-24(15)38-30(40)19-8-5-9-21(33)28(19)37(4)31(38)41)25-22(34)14-20(29(35)39)27-26(25)18-12-11-16(32(2,3)42)13-23(18)36-27/h5-10,14,16,36,42H,11-13H2,1-4H3,(H2,35,39)/t16-/m0/s1

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InChIKey

InChI 1.03ZRYMMWAJAFUANM-INIZCTEOSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S)-6-fluoro-5-[3-(8-fluoro-1-methyl-2,4-dioxo-1,4-dihydroquinazolin-3(2H)-yl)-2-methylphenyl]-2-(2-hydroxypropan-2-yl)-2,3,4,9-tetrahydro-1H-carbazole-8-carboxamide
OpenEye OEToolkits 2.0.5(7~{S})-3-fluoranyl-4-[3-[8-fluoranyl-1-methyl-2,4-bis(oxidanylidene)quinazolin-3-yl]-2-methyl-phenyl]-7-(2-oxidanylpropan-2-yl)-6,7,8,9-tetrahydro-5~{H}-carbazole-1-carboxamide

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PDB entries

Showing all 1 items

PDB-5t18:
Crystal structure of Bruton agammabulinemia tyrosine kinase complexed with BMS-986142 aka (2s)-6-fluoro-5-[3-(8-fluoro-1-methyl-2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-2-methylphenyl]-2-(2-hydroxypropan-2-yl)-2,3,4,9-tetrahydro-1h-carbazole-8-carboxamide

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