SEQ2FUN

BioLiP

PDB CCD ID: A1A7O
Number of entries in BioLiP: 2
Chemical formula: C15 H15 N7 O
InChI: InChI=1S/C15H15N7O/c23-15-2-1-5-22(15)21-14-7-13(16-9-17-14)19-11-3-4-12-10(6-11)8-18-20-12/h3-4,6-9H,1-2,5H2,(H,18,20)(H2,16,17,19,21)
InChIKey: IBRWQZLZGHZPSQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 14.52O=C1CCCN1Nc1cc(ncn1)Nc1cc2cn[NH]c2cc1
OpenEye OEToolkits 3.1.0.0c1cc2c(cc1Nc3cc(ncn3)NN4CCCC4=O)cn[nH]2
CACTVS 3.385O=C1CCCN1Nc2cc(Nc3ccc4[nH]ncc4c3)ncn2
Name:1-({6-[(1H-indazol-5-yl)amino]pyrimidin-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).