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BioLiP

PDB CCD ID: P41
Number of entries in BioLiP: 2
Chemical formula: C19 H16 F N3 O S
InChI: InChI=1S/C19H16FN3OS/c1-11(2)22-19-23-15-8-7-12(9-16(15)25-19)18-17(21-10-24-18)13-5-3-4-6-14(13)20/h3-11H,1-2H3,(H,22,23)
InChIKey: FQYJTHIYAQQJAB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CC(C)Nc1sc2cc(ccc2n1)c3ocnc3c4ccccc4F
ACDLabs 10.04Fc1ccccc1c4ncoc4c2ccc3nc(sc3c2)NC(C)C
OpenEye OEToolkits 1.5.0CC(C)Nc1nc2ccc(cc2s1)c3c(nco3)c4ccccc4F
Name:6-[4-(2-fluorophenyl)-1,3-oxazol-5-yl]-N-(1-methylethyl)-1,3-benzothiazol-2-amine
ChEMBL: CHEMBL257341
DrugBank: DB08352
ZINC: ZINC000016052868
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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