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- ChemComp-WJH: 4-{[(3M)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydr... -

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Basic information

EntryDatabase: PDB chemical components / ID: WJH
NameName: 4-{[(3M)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl}-5,6-dihydro-2H-pyran-3-carboxylic acid

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Chemical information

Composition
Formula: C20H21N3O5S / Number of atoms: 50 / Formula weight: 415.463 / Formal charge: 0
Others

7g07

Type: non-polymer / PDB classification: HETAIN / Three letter code: WJH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7G07
History
Create componentMay 15, 2023
Initial releaseJun 14, 2023
External linksUniChem / ChemSpider / BindingDB / PubChem / SureChEMBL / 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=1COCCC=1C(=O)Nc1sc2CCCCc2c1c1nc(no1)C1CC1
CACTVS 3.385OC(=O)C1=C(CCOC1)C(=O)Nc2sc3CCCCc3c2c4onc(n4)C5CC5
OpenEye OEToolkits 2.0.7C1CCc2c(c(c(s2)NC(=O)C3=C(COCC3)C(=O)O)c4nc(no4)C5CC5)C1

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SMILES CANONICAL

CACTVS 3.385OC(=O)C1=C(CCOC1)C(=O)Nc2sc3CCCCc3c2c4onc(n4)C5CC5
OpenEye OEToolkits 2.0.7C1CCc2c(c(c(s2)NC(=O)C3=C(COCC3)C(=O)O)c4nc(no4)C5CC5)C1

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InChI

InChI 1.06InChI=1S/C20H21N3O5S/c24-17(11-7-8-27-9-13(11)20(25)26)22-19-15(12-3-1-2-4-14(12)29-19)18-21-16(23-28-18)10-5-6-10/h10H,1-9H2,(H,22,24)(H,25,26)

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InChIKey

InChI 1.06SDROMBPMGRXOSJ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-{[(3M)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl}-5,6-dihydro-2H-pyran-3-carboxylic acid
OpenEye OEToolkits 2.0.74-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-3,6-dihydro-2~{H}-pyran-5-carboxylic acid

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PDB entries

Showing all 2 items

PDB-7g07:
Crystal Structure of human FABP4 in complex with 4-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-3,6-dihydro-2H-pyran-5-carboxylic acid

PDB-7g13:
Crystal Structure of human FABP4 binding site mutated to that of FABP5 in complex with 4-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-3,6-dihydro-2H-pyran-5-carboxylic acid

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