SEQ2FUN

BioLiP

PDB CCD ID: YKN
Number of entries in BioLiP: 2
Chemical formula: C13 H9 F2 N3 O S
InChI: InChI=1S/C13H9F2N3OS/c1-8-6-7-16-12(17-8)20-13(14,15)11-18-9-4-2-3-5-10(9)19-11/h2-7H,1H3
InChIKey: VJAIXDQDRKEAAZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.2Cc1ccnc(n1)SC(c2nc3ccccc3o2)(F)F
ACDLabs 12.01FC(F)(Sc1nc(ccn1)C)c2nc3ccccc3o2
CACTVS 3.370Cc1ccnc(SC(F)(F)c2oc3ccccc3n2)n1
Name:2-[DIFLUORO-[(4-METHYL-PYRIMIDINYL)-THIO]METHYL]-BENZOXAZOLE
ChEMBL: CHEMBL1923857
ZINC: ZINC000001862182
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).