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- ChemComp-WE6: 1-{[(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: WE6
NameName: 1-{[(3M)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl}-D-proline

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Chemical information

Composition
Formula: C19H22N4O4S / Number of atoms: 50 / Formula weight: 402.467 / Formal charge: 0
Others

7fz5

Type: non-polymer / PDB classification: HETAIN / Three letter code: WE6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7FZ5
History
Create componentMay 12, 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)C1CCCN1C(=O)Nc1sc2CCCCc2c1c1nc(no1)C1CC1
CACTVS 3.385OC(=O)[CH]1CCCN1C(=O)Nc2sc3CCCCc3c2c4onc(n4)C5CC5
OpenEye OEToolkits 2.0.7C1CCc2c(c(c(s2)NC(=O)N3CCCC3C(=O)O)c4nc(no4)C5CC5)C1

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SMILES CANONICAL

CACTVS 3.385OC(=O)[C@@H]1CCCN1C(=O)Nc2sc3CCCCc3c2c4onc(n4)C5CC5
OpenEye OEToolkits 2.0.7C1CCc2c(c(c(s2)NC(=O)N3CCC[C@@H]3C(=O)O)c4nc(no4)C5CC5)C1

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InChI

InChI 1.06InChI=1S/C19H22N4O4S/c24-18(25)12-5-3-9-23(12)19(26)21-17-14(11-4-1-2-6-13(11)28-17)16-20-15(22-27-16)10-7-8-10/h10,12H,1-9H2,(H,21,26)(H,24,25)/t12-/m1/s1

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InChIKey

InChI 1.06CZBPNLYBAANTHD-GFCCVEGCSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-{[(3M)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl}-D-proline
OpenEye OEToolkits 2.0.7(2~{R})-1-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]pyrrolidine-2-carboxylic acid

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PDB entries

Showing all 1 items

PDB-7fz5:
Crystal Structure of human FABP4 in complex with rac-(2R)-1-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]pyrrolidine-2-carboxylic acid

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