SEQ2FUN

BioLiP

PDB CCD ID: 8W1
Number of entries in BioLiP: 4
Chemical formula: C9 H7 F3 N2 O
InChI: InChI=1S/C9H7F3N2O/c1-5-3-14-4-6(9(10,11)12)2-7(14)8(15)13-5/h2-4H,1H3,(H,13,15)
InChIKey: DYHQRCYZMPRXNH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01FC(F)(F)c1cn2C=C(C)NC(=O)c2c1
CACTVS 3.385
OpenEye OEToolkits 2.0.7		CC1=Cn2cc(cc2C(=O)N1)C(F)(F)F
Name:(5S)-3-methyl-7-(trifluoromethyl)pyrrolo[1,2-a]pyrazin-1(2H)-one
ZINC: ZINC000071790059
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).