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- ChemComp-45Q: N-[3-(4-amino-3-methylphenyl)-1H-pyrazol-5-yl]-4-[(4-methylpipera... -

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Basic information

EntryDatabase: PDB chemical components / ID: 45Q
NameName: N-[3-(4-amino-3-methylphenyl)-1H-pyrazol-5-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide

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Chemical information

Composition
Formula: C23H28N6O / Number of atoms: 58 / Formula weight: 404.508 / Formal charge: 0
Others

5iui

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 45Q / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5IUI
History
Create componentMar 24, 2016
Initial releaseMay 18, 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

ACDLabs 12.01c2(nnc(c1cc(c(N)cc1)C)c2)NC(c3ccc(cc3)CN4CCN(CC4)C)=O
CACTVS 3.385CN1CCN(CC1)Cc2ccc(cc2)C(=O)Nc3[nH]nc(c3)c4ccc(N)c(C)c4
OpenEye OEToolkits 2.0.4Cc1cc(ccc1N)c2cc([nH]n2)NC(=O)c3ccc(cc3)CN4CCN(CC4)C

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SMILES CANONICAL

CACTVS 3.385CN1CCN(CC1)Cc2ccc(cc2)C(=O)Nc3[nH]nc(c3)c4ccc(N)c(C)c4
OpenEye OEToolkits 2.0.4Cc1cc(ccc1N)c2cc([nH]n2)NC(=O)c3ccc(cc3)CN4CCN(CC4)C

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InChI

InChI 1.03InChI=1S/C23H28N6O/c1-16-13-19(7-8-20(16)24)21-14-22(27-26-21)25-23(30)18-5-3-17(4-6-18)15-29-11-9-28(2)10-12-29/h3-8,13-14H,9-12,15,24H2,1-2H3,(H2,25,26,27,30)

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InChIKey

InChI 1.03BUBLMWQDUODHGD-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[3-(4-amino-3-methylphenyl)-1H-pyrazol-5-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
OpenEye OEToolkits 2.0.4~{N}-[3-(4-azanyl-3-methyl-phenyl)-1~{H}-pyrazol-5-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide

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PDB entries

Showing all 1 items

PDB-5iui:
Crystal Structure of Anaplastic Lyphoma Kinase (ALK) in complex with 4

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