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- ChemComp-WML: (3S,4R)-6-bromo-3-hexyl-2-oxo-1,2,3,4-tetrahydroquinoline-4-carbo... -

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Basic information

EntryDatabase: PDB chemical components / ID: WML
NameName: (3S,4R)-6-bromo-3-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

7g16

Type: non-polymer / PDB classification: HETAIN / Three letter code: WML / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7G16
History
Create componentMay 15, 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)C1c2cc(Br)ccc2NC(=O)C1CCCCCC
CACTVS 3.385CCCCCC[CH]1[CH](C(O)=O)c2cc(Br)ccc2NC1=O
OpenEye OEToolkits 2.0.7CCCCCCC1C(c2cc(ccc2NC1=O)Br)C(=O)O

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SMILES CANONICAL

CACTVS 3.385CCCCCC[C@H]1[C@@H](C(O)=O)c2cc(Br)ccc2NC1=O
OpenEye OEToolkits 2.0.7CCCCCC[C@H]1[C@@H](c2cc(ccc2NC1=O)Br)C(=O)O

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InChI

InChI 1.06InChI=1S/C16H20BrNO3/c1-2-3-4-5-6-11-14(16(20)21)12-9-10(17)7-8-13(12)18-15(11)19/h7-9,11,14H,2-6H2,1H3,(H,18,19)(H,20,21)/t11-,14+/m0/s1

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InChIKey

InChI 1.06DBAIWLVICDVEDN-SMDDNHRTSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-7g16:
Crystal Structure of human FABP4 in complex with 6-bromo-3-hexyl-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylic acid, i.e. SMILES c12[C@@H]([C@@H](C(=O)Nc1ccc(c2)Br)CCCCCC)C(=O)O with IC50=1.5 microM

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