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- ChemComp-L0Z: 4-~{tert}-butyl-~{N}-[2-methyl-3-[6-[4-(4-methylpiperazin-1-yl)ca... -

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Basic information

EntryDatabase: PDB chemical components / ID: L0Z
NameName: 4-~{tert}-butyl-~{N}-[2-methyl-3-[6-[4-(4-methylpiperazin-1-yl)carbonylphenyl]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzamide

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Chemical information

Composition
Formula: C36H38N6O2 / Number of atoms: 82 / Formula weight: 586.726 / Formal charge: 0
Others

6s90

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: L0Z / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6S90
History
Create componentJul 12, 2019
Initial releaseSep 18, 2019
External linksUniChem / ChemSpider / BindingDB / 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

CACTVS 3.385CN1CCN(CC1)C(=O)c2ccc(cc2)c3[nH]c4ncnc(c5cccc(NC(=O)c6ccc(cc6)C(C)(C)C)c5C)c4c3
OpenEye OEToolkits 2.0.7Cc1c(cccc1NC(=O)c2ccc(cc2)C(C)(C)C)c3c4cc([nH]c4ncn3)c5ccc(cc5)C(=O)N6CCN(CC6)C

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SMILES CANONICAL

CACTVS 3.385CN1CCN(CC1)C(=O)c2ccc(cc2)c3[nH]c4ncnc(c5cccc(NC(=O)c6ccc(cc6)C(C)(C)C)c5C)c4c3
OpenEye OEToolkits 2.0.7Cc1c(cccc1NC(=O)c2ccc(cc2)C(C)(C)C)c3c4cc([nH]c4ncn3)c5ccc(cc5)C(=O)N6CCN(CC6)C

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InChI

InChI 1.03InChI=1S/C36H38N6O2/c1-23-28(7-6-8-30(23)40-34(43)25-13-15-27(16-14-25)36(2,3)4)32-29-21-31(39-33(29)38-22-37-32)24-9-11-26(12-10-24)35(44)42-19-17-41(5)18-20-42/h6-16,21-22H,17-20H2,1-5H3,(H,40,43)(H,37,38,39)

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InChIKey

InChI 1.03IGVLLOMIUXKXBM-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6s90:
BTK in complex with an inhibitor

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