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- ChemComp-31V: N-(3-cyclopropyl-1-phenyl-1H-pyrazol-5-yl)-2-{4-[3-methoxy-4-(4-m... -

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Basic information

EntryDatabase: PDB chemical components / ID: 31V
NameName: N-(3-cyclopropyl-1-phenyl-1H-pyrazol-5-yl)-2-{4-[3-methoxy-4-(4-methyl-1H-imidazol-1-yl)phenyl]-1H-1,2,3-triazol-1-yl}acetamide

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Chemical information

Composition
Formula: C27H26N8O2 / Number of atoms: 63 / Formula weight: 494.548 / Formal charge: 0
Others

4pmm

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 31V / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4PMM
History
Create componentMay 22, 2014
Initial releaseJun 18, 2014
Modify descriptorSep 5, 2014
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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(Nc2cc(nn2c1ccccc1)C3CC3)Cn6nnc(c5ccc(n4cc(nc4)C)c(OC)c5)c6
CACTVS 3.385COc1cc(ccc1n2cnc(C)c2)c3cn(CC(=O)Nc4cc(nn4c5ccccc5)C6CC6)nn3
OpenEye OEToolkits 1.9.2Cc1cn(cn1)c2ccc(cc2OC)c3cn(nn3)CC(=O)Nc4cc(nn4c5ccccc5)C6CC6

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SMILES CANONICAL

CACTVS 3.385COc1cc(ccc1n2cnc(C)c2)c3cn(CC(=O)Nc4cc(nn4c5ccccc5)C6CC6)nn3
OpenEye OEToolkits 1.9.2Cc1cn(cn1)c2ccc(cc2OC)c3cn(nn3)CC(=O)Nc4cc(nn4c5ccccc5)C6CC6

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InChI

InChI 1.03InChI=1S/C27H26N8O2/c1-18-14-33(17-28-18)24-11-10-20(12-25(24)37-2)23-15-34(32-30-23)16-27(36)29-26-13-22(19-8-9-19)31-35(26)21-6-4-3-5-7-21/h3-7,10-15,17,19H,8-9,16H2,1-2H3,(H,29,36)

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InChIKey

InChI 1.03FQGDIYVVDKJSNC-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(3-cyclopropyl-1-phenyl-1H-pyrazol-5-yl)-2-{4-[3-methoxy-4-(4-methyl-1H-imidazol-1-yl)phenyl]-1H-1,2,3-triazol-1-yl}acetamide
OpenEye OEToolkits 1.9.2N-(5-cyclopropyl-2-phenyl-pyrazol-3-yl)-2-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,2,3-triazol-1-yl]ethanamide

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PDB entries

Showing all 1 items

PDB-4pmm:
The structure of TrkA kinase bound to the inhibitor N-(3-cyclopropyl-1-phenyl-1H-pyrazol-5-yl)-2-{4-[3-methoxy-4-(4-methyl-1H-imidazol-1-yl)phenyl]-1H-1,2,3-triazol-1-yl}acetamide

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