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- ChemComp-4UQ: 6-{(3R)-3-[(4-tert-butylbenzoyl)amino]piperidin-1-yl}-2-{[4-(morp... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4UQ
NameName: 6-{(3R)-3-[(4-tert-butylbenzoyl)amino]piperidin-1-yl}-2-{[4-(morpholin-4-ylcarbonyl)phenyl]amino}pyridine-3-carboxamide

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Chemical information

Composition
Formula: C33H40N6O4 / Number of atoms: 83 / Formula weight: 584.708 / Formal charge: 0
Others

5bpy

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4UQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5BPY
History
Create componentJun 1, 2015
Initial releaseSep 23, 2015
External linksUniChem / ChemSpider / ChEMBL / PubChem / PubChem_TPharma / 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 12.01c1(ccc(cc1)Nc4nc(N2CC(CCC2)NC(c3ccc(cc3)C(C)(C)C)=O)ccc4C(N)=O)C(=O)N5CCOCC5
CACTVS 3.385CC(C)(C)c1ccc(cc1)C(=O)N[CH]2CCCN(C2)c3ccc(C(N)=O)c(Nc4ccc(cc4)C(=O)N5CCOCC5)n3
OpenEye OEToolkits 1.9.2CC(C)(C)c1ccc(cc1)C(=O)NC2CCCN(C2)c3ccc(c(n3)Nc4ccc(cc4)C(=O)N5CCOCC5)C(=O)N

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SMILES CANONICAL

CACTVS 3.385CC(C)(C)c1ccc(cc1)C(=O)N[C@@H]2CCCN(C2)c3ccc(C(N)=O)c(Nc4ccc(cc4)C(=O)N5CCOCC5)n3
OpenEye OEToolkits 1.9.2CC(C)(C)c1ccc(cc1)C(=O)N[C@@H]2CCCN(C2)c3ccc(c(n3)Nc4ccc(cc4)C(=O)N5CCOCC5)C(=O)N

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InChI

InChI 1.03InChI=1S/C33H40N6O4/c1-33(2,3)24-10-6-22(7-11-24)31(41)36-26-5-4-16-39(21-26)28-15-14-27(29(34)40)30(37-28)35-25-12-8-23(9-13-25)32(42)38-17-19-43-20-18-38/h6-15,26H,4-5,16-21H2,1-3H3,(H2,34,40)(H,35,37)(H,36,41)/t26-/m1/s1

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InChIKey

InChI 1.03HIYRPMYMGBHLMP-AREMUKBSSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-{(3R)-3-[(4-tert-butylbenzoyl)amino]piperidin-1-yl}-2-{[4-(morpholin-4-ylcarbonyl)phenyl]amino}pyridine-3-carboxamide
OpenEye OEToolkits 1.9.26-[(3R)-3-[(4-tert-butylphenyl)carbonylamino]piperidin-1-yl]-2-[(4-morpholin-4-ylcarbonylphenyl)amino]pyridine-3-carboxamide

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PDB entries

Showing all 1 items

PDB-5bpy:
Crystal structure of bruton agammaglobulinemia tyrosine kinase complexed with BMS-824171 AKA 6-[(3R)-3-(4-tert-bu tylbenzamido)piperidin-1-yl]-2-{[4-(morpholine-4-carbonyl) phenyl]amino}pyridine-3-carboxamide

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