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- ChemComp-WMB: 5-{[(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: WMB
NameName: 5-{[(3M)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl}-3,6-dihydro-2H-pyran-4-carboxylic acid

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Chemical information

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

7g0z

Type: non-polymer / PDB classification: HETAIN / Three letter code: WMB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7G0Z
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=1CCOCC=1C(=O)Nc1sc2CCCCc2c1c1nc(no1)C1CC1
CACTVS 3.385OC(=O)C1=C(COCC1)C(=O)Nc2sc3CCCCc3c2c4onc(n4)C5CC5
OpenEye OEToolkits 2.0.7C1CCc2c(c(c(s2)NC(=O)C3=C(CCOC3)C(=O)O)c4nc(no4)C5CC5)C1

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SMILES CANONICAL

CACTVS 3.385OC(=O)C1=C(COCC1)C(=O)Nc2sc3CCCCc3c2c4onc(n4)C5CC5
OpenEye OEToolkits 2.0.7C1CCc2c(c(c(s2)NC(=O)C3=C(CCOC3)C(=O)O)c4nc(no4)C5CC5)C1

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InChI

InChI 1.06InChI=1S/C20H21N3O5S/c24-17(13-9-27-8-7-11(13)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 1.06LYHCQWUDTPXZGL-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-{[(3M)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl}-3,6-dihydro-2H-pyran-4-carboxylic acid
OpenEye OEToolkits 2.0.75-[[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-4-carboxylic acid

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PDB entries

Showing all 1 items

PDB-7g0z:
Crystal Structure of human FABP4 binding site mutated to that of FABP5 in complex with 5-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-3,6-dihydro-2H-pyran-4-carboxylic acid, i.e. SMILES S1C(=C(C2=NC(=NO2)C2CC2)C2=C1CCCC2)NC(=O)C1=C(CCOC1)C(=O)O with IC50=0.48537 microM

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