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- ChemComp-5XH: ~{N}-[1-[(3~{R})-1-[4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-m... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5XH
NameName: ~{N}-[1-[(3~{R})-1-[4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methyl-benzimidazol-2-yl]-2-methyl-pyridine-4-carboxamide

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Chemical information

Composition
Formula: C27H34N6O2 / Number of atoms: 69 / Formula weight: 474.598 / Formal charge: 0
Others

5feq

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5XH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5FEQ
History
Create componentDec 21, 2015
Initial releaseJul 27, 2016
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 3.385CN(C)CC=CC(=O)N1CCCC[CH](C1)n2c(NC(=O)c3ccnc(C)c3)nc4cccc(C)c24
OpenEye OEToolkits 2.0.4Cc1cccc2c1n(c(n2)NC(=O)c3ccnc(c3)C)C4CCCCN(C4)C(=O)C=CCN(C)C

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SMILES CANONICAL

CACTVS 3.385CN(C)C/C=C/C(=O)N1CCCC[C@H](C1)n2c(NC(=O)c3ccnc(C)c3)nc4cccc(C)c24
OpenEye OEToolkits 2.0.4Cc1cccc2c1n(c(n2)NC(=O)c3ccnc(c3)C)[C@@H]4CCCCN(C4)C(=O)C=CCN(C)C

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InChI

InChI 1.03InChI=1S/C27H34N6O2/c1-19-9-7-11-23-25(19)33(27(29-23)30-26(35)21-13-14-28-20(2)17-21)22-10-5-6-16-32(18-22)24(34)12-8-15-31(3)4/h7-9,11-14,17,22H,5-6,10,15-16,18H2,1-4H3,(H,29,30,35)/b12-8+/t22-/m1/s1

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InChIKey

InChI 1.03SKLAQDNYYXAFGK-QWDXWUACSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.4~{N}-[1-[(3~{R})-1-[4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methyl-benzimidazol-2-yl]-2-methyl-pyridine-4-carboxamide

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PDB entries

Showing all 2 items

PDB-5feq:
EGFR KINASE DOMAIN IN COMPLEX WITH A COVALENT AMINOBENZIMIDAZOLE

PDB-6q2a:
Trypanosoma brucei CLK1 kinase domain in complex with a covalent aminobenzimidazole inhibitor AB1

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