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- ChemComp-729: N-[3-(4-{[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]amino}-3-methyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: 729
NameName: N-[3-(4-{[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]amino}-3-methylphenyl)-1H-pyrazol-5-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide

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Chemical information

Composition
Formula: C31H38N8O3 / Number of atoms: 80 / Formula weight: 570.685 / Formal charge: 0
Others

5iug

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 729 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5IUG
History
Create componentMar 24, 2016
Initial releaseMay 18, 2016
External linksUniChem / ChemSpider / BindingDB / ChEMBL / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / 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 12.01c4(c(cc(c3nnc(NC(c2ccc(CN1CCN(CC1)C)cc2)=O)c3)cc4)C)NC(Nc5noc(c5)C(C)(C)C)=O
CACTVS 3.385CN1CCN(CC1)Cc2ccc(cc2)C(=O)Nc3[nH]nc(c3)c4ccc(NC(=O)Nc5cc(on5)C(C)(C)C)c(C)c4
OpenEye OEToolkits 2.0.4Cc1cc(ccc1NC(=O)Nc2cc(on2)C(C)(C)C)c3cc([nH]n3)NC(=O)c4ccc(cc4)CN5CCN(CC5)C

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SMILES CANONICAL

CACTVS 3.385CN1CCN(CC1)Cc2ccc(cc2)C(=O)Nc3[nH]nc(c3)c4ccc(NC(=O)Nc5cc(on5)C(C)(C)C)c(C)c4
OpenEye OEToolkits 2.0.4Cc1cc(ccc1NC(=O)Nc2cc(on2)C(C)(C)C)c3cc([nH]n3)NC(=O)c4ccc(cc4)CN5CCN(CC5)C

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InChI

InChI 1.03InChI=1S/C31H38N8O3/c1-20-16-23(10-11-24(20)32-30(41)34-28-18-26(42-37-28)31(2,3)4)25-17-27(36-35-25)33-29(40)22-8-6-21(7-9-22)19-39-14-12-38(5)13-15-39/h6-11,16-18H,12-15,19H2,1-5H3,(H2,32,34,37,41)(H2,33,35,36,40)

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InChIKey

InChI 1.03AEOFEGDYORZHFE-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[3-(4-{[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]amino}-3-methylphenyl)-1H-pyrazol-5-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
OpenEye OEToolkits 2.0.4~{N}-[3-[4-[(5-~{tert}-butyl-1,2-oxazol-3-yl)carbamoylamino]-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-5iug:
Crystal Structure of Anaplastic Lymphoma Kinase (ALK) in complex with 5a

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