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- ChemComp-34Y: 4-[(4-methylpiperazin-1-yl)methyl]-N-{3-[3-methyl-4-({[5-(propan-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 34Y
NameName: 4-[(4-methylpiperazin-1-yl)methyl]-N-{3-[3-methyl-4-({[5-(propan-2-yl)-1,2-oxazol-3-yl]carbamoyl}amino)phenyl]-1H-pyrazol-5-yl}benzamide

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Chemical information

Composition
Formula: C30H36N8O3 / Number of atoms: 77 / Formula weight: 556.659 / Formal charge: 0
Others

5iuh

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 34Y / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5IUH
History
Create componentMar 24, 2016
Initial releaseMay 18, 2016
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / ZINC / 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 12.01C(c5onc(NC(Nc1ccc(cc1C)c4cc(NC(=O)c2ccc(cc2)CN3CCN(CC3)C)nn4)=O)c5)(C)C
CACTVS 3.385CC(C)c1onc(NC(=O)Nc2ccc(cc2C)c3cc([nH]n3)NC(=O)c4ccc(CN5CCN(C)CC5)cc4)c1
OpenEye OEToolkits 2.0.4Cc1cc(ccc1NC(=O)Nc2cc(on2)C(C)C)c3cc([nH]n3)NC(=O)c4ccc(cc4)CN5CCN(CC5)C

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SMILES CANONICAL

CACTVS 3.385CC(C)c1onc(NC(=O)Nc2ccc(cc2C)c3cc([nH]n3)NC(=O)c4ccc(CN5CCN(C)CC5)cc4)c1
OpenEye OEToolkits 2.0.4Cc1cc(ccc1NC(=O)Nc2cc(on2)C(C)C)c3cc([nH]n3)NC(=O)c4ccc(cc4)CN5CCN(CC5)C

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InChI

InChI 1.03InChI=1S/C30H36N8O3/c1-19(2)26-17-28(36-41-26)33-30(40)31-24-10-9-23(15-20(24)3)25-16-27(35-34-25)32-29(39)22-7-5-21(6-8-22)18-38-13-11-37(4)12-14-38/h5-10,15-17,19H,11-14,18H2,1-4H3,(H2,31,33,36,40)(H2,32,34,35,39)

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InChIKey

InChI 1.03DGTHZVANBQORTH-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-[(4-methylpiperazin-1-yl)methyl]-N-{3-[3-methyl-4-({[5-(propan-2-yl)-1,2-oxazol-3-yl]carbamoyl}amino)phenyl]-1H-pyrazol-5-yl}benzamide
OpenEye OEToolkits 2.0.44-[(4-methylpiperazin-1-yl)methyl]-~{N}-[3-[3-methyl-4-[(5-propan-2-yl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-1~{H}-pyrazol-5-yl]benzamide

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PDB entries

Showing all 1 items

PDB-5iuh:
Crystal Structure of the Anaplastic Lymphoma Kinase (ALK) in complex with 5d

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