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- ChemComp-L8T: 2-{[3-(ethoxycarbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]ca... -

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Basic information

EntryDatabase: PDB chemical components / ID: L8T
NameName: 2-{[3-(ethoxycarbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl}cyclopent-1-ene-1-carboxylic acid

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Chemical information

Composition
Formula: C18H21NO5S / Number of atoms: 46 / Formula weight: 363.428 / Formal charge: 0
Others

7fw9

Type: non-polymer / PDB classification: HETAIN / Three letter code: L8T / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7FW9
History
Create componentMay 5, 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)C=1CCCC=1C(=O)Nc1sc2CCCCc2c1C(=O)OCC
CACTVS 3.385CCOC(=O)c1c2CCCCc2sc1NC(=O)C3=C(CCC3)C(O)=O
OpenEye OEToolkits 2.0.7CCOC(=O)c1c2c(sc1NC(=O)C3=C(CCC3)C(=O)O)CCCC2

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SMILES CANONICAL

CACTVS 3.385CCOC(=O)c1c2CCCCc2sc1NC(=O)C3=C(CCC3)C(O)=O
OpenEye OEToolkits 2.0.7CCOC(=O)c1c2c(sc1NC(=O)C3=C(CCC3)C(=O)O)CCCC2

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InChI

InChI 1.06InChI=1S/C18H21NO5S/c1-2-24-18(23)14-12-6-3-4-9-13(12)25-16(14)19-15(20)10-7-5-8-11(10)17(21)22/h2-9H2,1H3,(H,19,20)(H,21,22)

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InChIKey

InChI 1.06KMYGWMFALCXVML-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-{[3-(ethoxycarbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl}cyclopent-1-ene-1-carboxylic acid
OpenEye OEToolkits 2.0.72-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]cyclopentene-1-carboxylic acid

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PDB entries

Showing all 2 items

PDB-7fw9:
Crystal Structure of human FABP4 in complex with 2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]cyclopentene-1-carboxylic acid, i.e. SMILES C1CCC2=C(C1)C(=C(S2)NC(=O)C1=C(C(=O)O)CCC1)C(=O)OCC with IC50=1.1 microM

PDB-7g0e:
Crystal Structure of human FABP5 in complex with 2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]cyclopentene-1-carboxylic acid, i.e. SMILES C1CCC2=C(C1)C(=C(S2)NC(=O)C1=C(C(=O)O)CCC1)C(=O)OCC with IC50=1.1 microM

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