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- ChemComp-UP9: (2S)-6-fluoro-5-[(3S)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidi... -

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Basic information

EntryDatabase: PDB chemical components / ID: UP9
NameName: (2S)-6-fluoro-5-[(3S)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-2-(4-methylpiperazine-1-carbonyl)-2,3,4,9-tetrahydro-1H-carbazole-8-carboxamide

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Chemical information

Composition
Formula: C28H38FN7O3 / Number of atoms: 77 / Formula weight: 539.645 / Formal charge: 0
Others

8u2e

Type: non-polymer / PDB classification: HETAIN / Three letter code: UP9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8U2E
History
Create componentSep 6, 2023
Initial releaseJan 31, 2024
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 12.01O=C(N1CCN(C)CC1)C1Cc2[NH]c3c(cc(F)c(N4CCCC(C4)N4CCN(C)C4=O)c3c2CC1)C(N)=O
CACTVS 3.385CN1CCN(CC1)C(=O)[CH]2CCc3c(C2)[nH]c4c(cc(F)c(N5CCC[CH](C5)N6CCN(C)C6=O)c34)C(N)=O
OpenEye OEToolkits 2.0.7CN1CCN(CC1)C(=O)C2CCc3c([nH]c4c3c(c(cc4C(=O)N)F)N5CCCC(C5)N6CCN(C6=O)C)C2

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SMILES CANONICAL

CACTVS 3.385CN1CCN(CC1)C(=O)[C@H]2CCc3c(C2)[nH]c4c(cc(F)c(N5CCC[C@H](C5)N6CCN(C)C6=O)c34)C(N)=O
OpenEye OEToolkits 2.0.7CN1CCN(CC1)C(=O)[C@H]2CCc3c([nH]c4c3c(c(cc4C(=O)N)F)N5CCC[C@H](C5)N6CCN(C6=O)C)C2

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InChI

InChI 1.06InChI=1S/C28H38FN7O3/c1-32-8-11-34(12-9-32)27(38)17-5-6-19-22(14-17)31-24-20(26(30)37)15-21(29)25(23(19)24)35-7-3-4-18(16-35)36-13-10-33(2)28(36)39/h15,17-18,31H,3-14,16H2,1-2H3,(H2,30,37)/t17-,18-/m0/s1

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InChIKey

InChI 1.06HAKSZOOIIKBVPT-ROUUACIJSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S)-6-fluoro-5-[(3S)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-2-(4-methylpiperazine-1-carbonyl)-2,3,4,9-tetrahydro-1H-carbazole-8-carboxamide
OpenEye OEToolkits 2.0.7(7~{S})-3-fluoranyl-4-[(3~{R})-3-(3-methyl-2-oxidanylidene-imidazolidin-1-yl)piperidin-1-yl]-7-(4-methylpiperazin-1-yl)carbonyl-6,7,8,9-tetrahydro-5~{H}-carbazole-1-carboxamide

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PDB entries

Showing all 1 items

PDB-8u2e:
Bruton's tyrosine kinase in complex with N-[(2R)-1-[(3R)-3-(methylcarbamoyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-3-(3-methylphenyl)-1-oxopropan-2-yl]-1H-indazole-5-carboxamide

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