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- ChemComp-MJN: N-[(2R)-1-(methylamino)-3-{1-[(4-methyl-2-oxo-1,2-dihydroquinolin... -

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Basic information

EntryDatabase: PDB chemical components / ID: MJN
NameName: N-[(2R)-1-(methylamino)-3-{1-[(4-methyl-2-oxo-1,2-dihydroquinolin-6-yl)acetyl]piperidin-4-yl}-1-oxopropan-2-yl]-5-phenylpyridine-2-carboxamide

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Chemical information

Composition
Formula: C33H35N5O4 / Number of atoms: 77 / Formula weight: 565.662 / Formal charge: 0
Others

7ubo

Type: non-polymer / PDB classification: HETAIN / Three letter code: MJN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7UBO
History
Create componentMar 16, 2022
Initial releaseJun 8, 2022
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 12.01O=C(Cc1ccc2NC(=O)C=C(C)c2c1)N1CCC(CC(NC(=O)c2ccc(cn2)c2ccccc2)C(=O)NC)CC1
CACTVS 3.385CNC(=O)[CH](CC1CCN(CC1)C(=O)Cc2ccc3NC(=O)C=C(C)c3c2)NC(=O)c4ccc(cn4)c5ccccc5
OpenEye OEToolkits 2.0.7CC1=CC(=O)Nc2c1cc(cc2)CC(=O)N3CCC(CC3)CC(C(=O)NC)NC(=O)c4ccc(cn4)c5ccccc5

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SMILES CANONICAL

CACTVS 3.385CNC(=O)[C@@H](CC1CCN(CC1)C(=O)Cc2ccc3NC(=O)C=C(C)c3c2)NC(=O)c4ccc(cn4)c5ccccc5
OpenEye OEToolkits 2.0.7CC1=CC(=O)Nc2c1cc(cc2)CC(=O)N3CCC(CC3)C[C@H](C(=O)NC)NC(=O)c4ccc(cn4)c5ccccc5

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InChI

InChI 1.03InChI=1S/C33H35N5O4/c1-21-16-30(39)36-27-10-8-23(17-26(21)27)19-31(40)38-14-12-22(13-15-38)18-29(32(41)34-2)37-33(42)28-11-9-25(20-35-28)24-6-4-3-5-7-24/h3-11,16-17,20,22,29H,12-15,18-19H2,1-2H3,(H,34,41)(H,36,39)(H,37,42)/t29-/m1/s1

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InChIKey

InChI 1.03KTPZIQXMURKYQT-GDLZYMKVSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(2R)-1-(methylamino)-3-{1-[(4-methyl-2-oxo-1,2-dihydroquinolin-6-yl)acetyl]piperidin-4-yl}-1-oxopropan-2-yl]-5-phenylpyridine-2-carboxamide
OpenEye OEToolkits 2.0.7~{N}-[(2~{R})-1-(methylamino)-3-[1-[2-(4-methyl-2-oxidanylidene-1~{H}-quinolin-6-yl)ethanoyl]piperidin-4-yl]-1-oxidanylidene-propan-2-yl]-5-phenyl-pyridine-2-carboxamide

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PDB entries

Showing all 1 items

PDB-7ubo:
Crystal Structure of the first bromodomain of human BRDT in complex with the inhibitor CCD-956

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