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BioLiP

PDB CCD ID: WKW
Number of entries in BioLiP: 2
Chemical formula: C19 H21 N3 O4 S
InChI: InChI=1S/C19H21N3O4S/c1-9-10(2)27-18(14(9)17-20-15(22-26-17)11-7-8-11)21-16(23)12-5-3-4-6-13(12)19(24)25/h11H,3-8H2,1-2H3,(H,21,23)(H,24,25)
InChIKey: BKGWWAQQJDRZSV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(Nc1sc(C)c(C)c1c1nc(no1)C1CC1)C=1CCCCC=1C(=O)O
CACTVS 3.385Cc1sc(NC(=O)C2=C(CCCC2)C(O)=O)c(c1C)c3onc(n3)C4CC4
OpenEye OEToolkits 2.0.7Cc1c(sc(c1c2nc(no2)C3CC3)NC(=O)C4=C(CCCC4)C(=O)O)C
Name:2-{[(3M)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5-dimethylthiophen-2-yl]carbamoyl}cyclohex-1-ene-1-carboxylic acid
ChEMBL: CHEMBL3979971
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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