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- ChemComp-WII: 2-{[(3P)-3-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-4,5,6,7-tetrahydro... -

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Basic information

EntryDatabase: PDB chemical components / ID: WII
NameName: 2-{[(3P)-3-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl}cyclopent-1-ene-1-carboxylic acid

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Chemical information

Composition
Formula: C21H25N3O4S / Number of atoms: 54 / Formula weight: 415.506 / Formal charge: 0
Others

7g00

Type: non-polymer / PDB classification: HETAIN / Three letter code: WII / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7G00
History
Create componentMay 12, 2023
Initial releaseJun 14, 2023
External linksUniChem / ChemSpider / 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=1CCCC=1C(=O)Nc1sc2CCCCc2c1c1nc(on1)C(C)(C)C
CACTVS 3.385CC(C)(C)c1onc(n1)c2c3CCCCc3sc2NC(=O)C4=C(CCC4)C(O)=O
OpenEye OEToolkits 2.0.7CC(C)(C)c1nc(no1)c2c3c(sc2NC(=O)C4=C(CCC4)C(=O)O)CCCC3

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SMILES CANONICAL

CACTVS 3.385CC(C)(C)c1onc(n1)c2c3CCCCc3sc2NC(=O)C4=C(CCC4)C(O)=O
OpenEye OEToolkits 2.0.7CC(C)(C)c1nc(no1)c2c3c(sc2NC(=O)C4=C(CCC4)C(=O)O)CCCC3

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InChI

InChI 1.06InChI=1S/C21H25N3O4S/c1-21(2,3)20-22-16(24-28-20)15-13-7-4-5-10-14(13)29-18(15)23-17(25)11-8-6-9-12(11)19(26)27/h4-10H2,1-3H3,(H,23,25)(H,26,27)

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InChIKey

InChI 1.06ZXVOGITXGGTCJD-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-{[(3P)-3-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl}cyclopent-1-ene-1-carboxylic acid
OpenEye OEToolkits 2.0.72-[[3-(5-~{tert}-butyl-1,2,4-oxadiazol-3-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclopentene-1-carboxylic acid

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PDB entries

Showing all 1 items

PDB-7g00:
Crystal Structure of human FABP1 in complex with 2-[[3-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclopentene-1-carboxylic acid

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