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- ChemComp-9S3: 1-[(2S,4R)-2-methyl-4-(phenylamino)-6-[4-(piperidin-1-ylmethyl)ph... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9S3
NameName: 1-[(2S,4R)-2-methyl-4-(phenylamino)-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydroquinolin-1(2H)-yl]ethanone

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Chemical information

Composition
Formula: C30H35N3O / Number of atoms: 69 / Formula weight: 453.618 / Formal charge: 0
Others

4uyh

Type: non-polymer / PDB classification: HETAIN / Three letter code: 9S3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4UYH
History
Create componentAug 31, 2014
Initial releaseOct 8, 2014
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(N3c1ccc(cc1C(Nc2ccccc2)CC3C)c4ccc(cc4)CN5CCCCC5)C
CACTVS 3.385C[CH]1C[CH](Nc2ccccc2)c3cc(ccc3N1C(C)=O)c4ccc(CN5CCCCC5)cc4
OpenEye OEToolkits 1.7.6CC1CC(c2cc(ccc2N1C(=O)C)c3ccc(cc3)CN4CCCCC4)Nc5ccccc5

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SMILES CANONICAL

CACTVS 3.385C[C@H]1C[C@@H](Nc2ccccc2)c3cc(ccc3N1C(C)=O)c4ccc(CN5CCCCC5)cc4
OpenEye OEToolkits 1.7.6C[C@H]1C[C@H](c2cc(ccc2N1C(=O)C)c3ccc(cc3)CN4CCCCC4)Nc5ccccc5

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InChI

InChI 1.03InChI=1S/C30H35N3O/c1-22-19-29(31-27-9-5-3-6-10-27)28-20-26(15-16-30(28)33(22)23(2)34)25-13-11-24(12-14-25)21-32-17-7-4-8-18-32/h3,5-6,9-16,20,22,29,31H,4,7-8,17-19,21H2,1-2H3/t22-,29+/m0/s1

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InChIKey

InChI 1.03HHLPOWRWLBEWKR-PZGXJGMVSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-[(2S,4R)-2-methyl-4-(phenylamino)-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydroquinolin-1(2H)-yl]ethanone
OpenEye OEToolkits 1.7.61-[(2S,4R)-2-methyl-4-phenylazanyl-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone

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PDB entries

Showing all 2 items

PDB-4uyh:
N-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH 1-((2R,4S)-2-methyl-4-(phenylamino)-6-(4-(piperidin-1-ylmethyl)phenyl)-3,4-dihydroquinolin-1(2H)-yl)ethanone

PDB-5acy:
N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH 1-(2R,4S)-2-methyl-4-(phenylamino)-6-4-(piperidin-1-ylmethyl)phenyl-1,2,3,4- tetrahydroquinolin-1-yl-ethan-1-one

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