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- ChemComp-LWX: 6-(2-bromophenyl)-2-[[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]a... -

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Basic information

EntryDatabase: PDB chemical components / ID: LWX
NameName: 6-(2-bromophenyl)-2-[[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]amino]-8-[[(2S)-oxolan-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one

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Chemical information

Composition
Formula: C30H33BrN6O2 / Number of atoms: 72 / Formula weight: 589.526 / Formal charge: 0
Others

8hmt

Type: non-polymer / PDB classification: HETAIN / Three letter code: LWX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8HMT
History
Create componentDec 16, 2022
Initial releaseDec 13, 2023
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

CACTVS 3.385CN1CCN(CC1)c2ccc(Nc3ncc4C=C(C(=O)N(C[CH]5CCCO5)c4n3)c6ccccc6Br)cc2C
OpenEye OEToolkits 2.0.7Cc1cc(ccc1N2CCN(CC2)C)Nc3ncc4c(n3)N(C(=O)C(=C4)c5ccccc5Br)CC6CCCO6

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SMILES CANONICAL

CACTVS 3.385CN1CCN(CC1)c2ccc(Nc3ncc4C=C(C(=O)N(C[C@@H]5CCCO5)c4n3)c6ccccc6Br)cc2C
OpenEye OEToolkits 2.0.7Cc1cc(ccc1N2CCN(CC2)C)Nc3ncc4c(n3)N(C(=O)C(=C4)c5ccccc5Br)C[C@@H]6CCCO6

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InChI

InChI 1.06InChI=1S/C30H33BrN6O2/c1-20-16-22(9-10-27(20)36-13-11-35(2)12-14-36)33-30-32-18-21-17-25(24-7-3-4-8-26(24)31)29(38)37(28(21)34-30)19-23-6-5-15-39-23/h3-4,7-10,16-18,23H,5-6,11-15,19H2,1-2H3,(H,32,33,34)/t23-/m0/s1

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InChIKey

InChI 1.06MMGYUMBPTKHMTO-QHCPKHFHSA-N

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PDB entries

Showing all 1 items

PDB-8hmt:
The complex of ACK1 with the inhibitor 2-142

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