SEQ2FUN

BioLiP

PDB CCD ID: T98
Number of entries in BioLiP: 2
Chemical formula: C16 H15 N3 O S
InChI: InChI=1S/C16H15N3OS/c1-16(2)12-8-10(4-6-13(12)18-15(21)20-16)14-7-5-11(9-17)19(14)3/h4-8H,1-3H3,(H,18,21)
InChIKey: PYVFWTPEBMRKSR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341Cn1c(ccc1c2ccc3NC(=S)OC(C)(C)c3c2)C#N
OpenEye OEToolkits 1.5.0CC1(c2cc(ccc2NC(=S)O1)c3ccc(n3C)C#N)C
ACDLabs 10.04N#Cc3ccc(c1ccc2NC(=S)OC(c2c1)(C)C)n3C
Name:5-(4,4-DIMETHYL-2-THIOXO-1,4-DIHYDRO-2H-3,1-BENZOXAZIN-6-YL)-1-METHYL-1H-PYRROLE-2-CARBONITRILE;
TANAPROGET
ChEMBL: CHEMBL539163
DrugBank: DB04787
ZINC: ZINC000006245719
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).