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- ChemComp-GFS: 2-[(2S,3R)-2,3-dihydro[2,3'-bi-1-benzothiophene]-3-carbonyl]benzo... -

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Basic information

EntryDatabase: PDB chemical components / ID: GFS
NameName: 2-[(2S,3R)-2,3-dihydro[2,3'-bi-1-benzothiophene]-3-carbonyl]benzoic acid

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Chemical information

Composition
Formula: C24H16O3S2 / Number of atoms: 45 / Formula weight: 416.512 / Formal charge: 0
Others

7fvu

Type: non-polymer / PDB classification: HETAIN / Three letter code: GFS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7FVU
History
Create componentApr 27, 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)c1ccccc1C(=O)C1c2ccccc2SC1c1csc2ccccc21
CACTVS 3.385OC(=O)c1ccccc1C(=O)[CH]2[CH](Sc3ccccc23)c4csc5ccccc45
OpenEye OEToolkits 2.0.7c1ccc2c(c1)c(cs2)C3C(c4ccccc4S3)C(=O)c5ccccc5C(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)c1ccccc1C(=O)[C@@H]2[C@H](Sc3ccccc23)c4csc5ccccc45
OpenEye OEToolkits 2.0.7c1ccc2c(c1)c(cs2)[C@@H]3[C@H](c4ccccc4S3)C(=O)c5ccccc5C(=O)O

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InChI

InChI 1.06InChI=1S/C24H16O3S2/c25-22(15-8-1-2-9-16(15)24(26)27)21-17-10-4-6-12-20(17)29-23(21)18-13-28-19-11-5-3-7-14(18)19/h1-13,21,23H,(H,26,27)/t21-,23-/m1/s1

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InChIKey

InChI 1.06NTRXBLTVBRCVPP-FYYLOGMGSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-[(2S,3R)-2,3-dihydro[2,3'-bi-1-benzothiophene]-3-carbonyl]benzoic acid
OpenEye OEToolkits 2.0.72-[[(2~{S},3~{R})-2-(1-benzothiophen-3-yl)-2,3-dihydro-1-benzothiophen-3-yl]carbonyl]benzoic acid

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PDB entries

Showing all 1 items

PDB-7fvu:
Crystal Structure of human FABP4 in complex with 2-[2-(benzothiophen-3-yl)-2,3-dihydrobenzothiophene-3-carbonyl]benzoic acid

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