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BioLiP

PDB CCD ID: 34O
Number of entries in BioLiP: 2
Chemical formula: C17 H13 F N2 O4 S
InChI: InChI=1S/C17H13FN2O4S/c1-21-13-4-2-10(6-12(13)18)8-25-17-20-19-16(24-17)11-3-5-14-15(7-11)23-9-22-14/h2-7H,8-9H2,1H3
InChIKey: TUTZKAQTSPMEBI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341COc1ccc(CSc2oc(nn2)c3ccc4OCOc4c3)cc1F
ACDLabs 10.04Fc1c(OC)ccc(c1)CSc2nnc(o2)c3ccc4OCOc4c3
OpenEye OEToolkits 1.5.0COc1ccc(cc1F)CSc2nnc(o2)c3ccc4c(c3)OCO4
Name:2-(1,3-benzodioxol-5-yl)-5-[(3-fluoro-4-methoxybenzyl)sulfanyl]-1,3,4-oxadiazole
ChEMBL: CHEMBL456218
DrugBank: DB07014
ZINC: ZINC000002618029
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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