SEQ2FUN

BioLiP

PDB CCD ID: ZMG
Number of entries in BioLiP: 4
Chemical formula: C12 H13 F N2 O S
InChI: InChI=1S/C12H13FN2OS/c1-7(2)10-11(16)15-12(17-10)14-9-6-4-3-5-8(9)13/h3-7,10H,1-2H3,(H,14,15,16)/t10-/m1/s1
InChIKey: OJJBBNIYQKFZDK-SNVBAGLBSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CC(C)[CH]1SC(=NC1=O)Nc2ccccc2F
OpenEye OEToolkits 1.5.0CC(C)C1C(=O)N=C(S1)Nc2ccccc2F
CACTVS 3.341CC(C)[C@H]1SC(=NC1=O)Nc2ccccc2F
ACDLabs 10.04Fc1ccccc1NC2=NC(=O)C(S2)C(C)C
OpenEye OEToolkits 1.5.0CC(C)[C@@H]1C(=O)N=C(S1)Nc2ccccc2F
Name:(5R)-2-[(2-fluorophenyl)amino]-5-(1-methylethyl)-1,3-thiazol-4(5H)-one;
(R)-2-(2-fluorophenylamino)-5-isopropylthiazol-4(5H)-one
ChEMBL: CHEMBL392452
DrugBank: DB08771
ZINC: ZINC000016052518

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).