SEQ2FUN

BioLiP

PDB CCD ID: 7PB
Number of entries in BioLiP: 3
Chemical formula: C21 H21 N5 O2
InChI: InChI=1S/C21H21N5O2/c1-28-18-7-3-6-17(11-18)25-20-12-19(22-13-23-20)24-15-4-2-5-16(10-15)26-21(27)14-8-9-14/h2-7,10-14H,8-9H2,1H3,(H,26,27)(H2,22,23,24,25)
InChIKey: RYKGVPOTSJYVHF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1cccc(Nc2cc(Nc3cccc(NC(=O)C4CC4)c3)ncn2)c1
OpenEye OEToolkits 2.0.7COc1cccc(c1)Nc2cc(ncn2)Nc3cccc(c3)NC(=O)C4CC4
Name:N-[3-[[6-[(3-methoxyphenyl)amino]pyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide
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).