SEQ2FUN

BioLiP

PDB CCD ID: RIW
Number of entries in BioLiP: 1
Chemical formula: C14 H12 F N5 O
InChI: InChI=1S/C14H12FN5O/c15-8-3-4-9-10(6-8)18-13-12(9)14(17-7-16-13)19-20-5-1-2-11(20)21/h3-4,6-7H,1-2,5H2,(H2,16,17,18,19)
InChIKey: NFUGNDSRCURWKQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Fc1ccc2c([nH]c3ncnc(NN4CCCC4=O)c23)c1
OpenEye OEToolkits 2.0.7c1cc2c(cc1F)[nH]c3c2c(ncn3)NN4CCCC4=O
ACDLabs 12.01Fc1ccc2c3c(ncnc3[NH]c2c1)NN1CCCC1=O
Name:1-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]pyrrolidin-2-one
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).