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- ChemComp-WP0: (1R,2R)-2-{[(3M)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrah... -

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Basic information

EntryDatabase: PDB chemical components / ID: WP0
NameName: (1R,2R)-2-{[(3M)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl}cyclohexane-1-carboxylic acid

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Chemical information

Composition
Formula: C19H23N3O4S / Number of atoms: 50 / Formula weight: 389.469 / Formal charge: 0
Others

7g1n

Type: non-polymer / PDB classification: HETAIN / Three letter code: WP0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7G1N
History
Create componentMay 15, 2023
Initial releaseJun 14, 2023
External linksUniChem / ChemSpider / PubChem / 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)Nc1sc2CCCCc2c1c1nc(C)no1
CACTVS 3.385Cc1noc(n1)c2c(NC(=O)[CH]3CCCC[CH]3C(O)=O)sc4CCCCc24
OpenEye OEToolkits 2.0.7Cc1nc(on1)c2c3c(sc2NC(=O)C4CCCCC4C(=O)O)CCCC3

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SMILES CANONICAL

CACTVS 3.385Cc1noc(n1)c2c(NC(=O)[C@@H]3CCCC[C@@H]3C(O)=O)sc4CCCCc24
OpenEye OEToolkits 2.0.7Cc1nc(on1)c2c3c(sc2NC(=O)[C@@H]4CCCC[C@@H]4C(=O)O)CCCC3

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InChI

InChI 1.06InChI=1S/C19H23N3O4S/c1-10-20-17(26-22-10)15-13-8-4-5-9-14(13)27-18(15)21-16(23)11-6-2-3-7-12(11)19(24)25/h11-12H,2-9H2,1H3,(H,21,23)(H,24,25)/t11-,12+/m1/s1

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InChIKey

InChI 1.06DNXAITYNLMDHGE-NEPJUHHUSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1R,2R)-2-{[(3M)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl}cyclohexane-1-carboxylic acid
OpenEye OEToolkits 2.0.7(1~{S},2~{R})-2-[[3-(3-methyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid

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PDB entries

Showing all 1 items

PDB-7g1n:
Crystal Structure of human FABP4 in complex with rac-(1R,2R)-2-[[3-(3-methyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid, i.e. SMILES C1(=C(C2=C(S1)CCCC2)C1=NC(=NO1)C)NC(=O)[C@@H]1[C@H](CCCC1)C(=O)O with IC50=0.365 microM

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