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- ChemComp-QYP: (4S)-6-bromo-4-hexyl-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: QYP
NameName: (4S)-6-bromo-4-hexyl-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxylic acid

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Chemical information

Composition
Formula: C16H20BrNO3 / Number of atoms: 41 / Formula weight: 354.239 / Formal charge: 0
Others

7fxa

Type: non-polymer / PDB classification: HETAIN / Three letter code: QYP / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7FXA
History
Create componentMay 8, 2023
Initial releaseJun 14, 2023
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(O)C1(CC(=O)Nc2ccc(Br)cc21)CCCCCC
CACTVS 3.385CCCCCC[C]1(CC(=O)Nc2ccc(Br)cc12)C(O)=O
OpenEye OEToolkits 2.0.7CCCCCCC1(CC(=O)Nc2c1cc(cc2)Br)C(=O)O

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SMILES CANONICAL

CACTVS 3.385CCCCCC[C@@]1(CC(=O)Nc2ccc(Br)cc12)C(O)=O
OpenEye OEToolkits 2.0.7CCCCCC[C@@]1(CC(=O)Nc2c1cc(cc2)Br)C(=O)O

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InChI

InChI 1.06InChI=1S/C16H20BrNO3/c1-2-3-4-5-8-16(15(20)21)10-14(19)18-13-7-6-11(17)9-12(13)16/h6-7,9H,2-5,8,10H2,1H3,(H,18,19)(H,20,21)/t16-/m0/s1

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InChIKey

InChI 1.06YITBTWRVCLUBSR-INIZCTEOSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(4S)-6-bromo-4-hexyl-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxylic acid
OpenEye OEToolkits 2.0.7(4~{S})-6-bromanyl-4-hexyl-2-oxidanylidene-1,3-dihydroquinoline-4-carboxylic acid

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PDB entries

Showing all 1 items

PDB-7fxa:
Crystal Structure of human FABP4 in complex with 6-bromo-4-hexyl-2-oxo-1,3-dihydroquinoline-4-carboxylic acid, i.e. SMILES [C@]1(c2c(NC(=O)C1)ccc(c2)Br)(CCCCCC)C(=O)O with IC50=1.2 microM

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