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- ChemComp-W9W: 2-{[(4R)-4-phenyl-3,4-dihydro-2H-1lambda~4~-thiophen-5-yl]carbamo... -

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Basic information

EntryDatabase: PDB chemical components / ID: W9W
NameName: 2-{[(4R)-4-phenyl-3,4-dihydro-2H-1lambda~4~-thiophen-5-yl]carbamoyl}cyclopent-1-ene-1-carboxylic acid

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Chemical information

Composition
Formula: C17H19NO3S / Number of atoms: 41 / Formula weight: 317.403 / Formal charge: 0
Others

7fyx

Type: non-polymer / PDB classification: HETAIN / Three letter code: W9W / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7FYX
History
Create componentMay 9, 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)NC1=SCCC1c1ccccc1
CACTVS 3.385OC(=O)C1=C(CCC1)C(=O)NC2=[SH]CC[CH]2c3ccccc3
OpenEye OEToolkits 2.0.7c1ccc(cc1)C2CCS=C2NC(=O)C3=C(CCC3)C(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)C1=C(CCC1)C(=O)NC2=[SH]CC[C@@H]2c3ccccc3
OpenEye OEToolkits 2.0.7c1ccc(cc1)C2CCS=C2NC(=O)C3=C(CCC3)C(=O)O

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InChI

InChI 1.06InChI=1S/C17H19NO3S/c19-15(13-7-4-8-14(13)17(20)21)18-16-12(9-10-22-16)11-5-2-1-3-6-11/h1-3,5-6,12,22H,4,7-10H2,(H,18,19)(H,20,21)/t12-/m1/s1

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InChIKey

InChI 1.06XDQKNESBEHMSDU-GFCCVEGCSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-{[(4R)-4-phenyl-3,4-dihydro-2H-1lambda~4~-thiophen-5-yl]carbamoyl}cyclopent-1-ene-1-carboxylic acid
OpenEye OEToolkits 2.0.72-[(4-phenyl-3,4-dihydro-2~{H}-thiophen-5-yl)carbamoyl]cyclopentene-1-carboxylic acid

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PDB entries

Showing all 1 items

PDB-7fyx:
Crystal Structure of human FABP4 in complex with 2-[(3-phenylthiophen-2-yl)carbamoyl]cyclopentene-1-carboxylic acid, i.e. SMILES S1C(=C(C=C1)c1ccccc1)NC(=O)C1=C(CCC1)C(=O)O with IC50=0.201 microM

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