SEQ2FUN

BioLiP

PDB CCD ID: S1W
Number of entries in BioLiP: 1
Chemical formula: C18 H18 N4 O2
InChI: InChI=1S/C18H18N4O2/c1-22(2)14-6-4-8-16(10-14)24-17-11-19-18(20-12-17)21-13-5-3-7-15(23)9-13/h3-12,23H,1-2H3,(H,19,20,21)
InChIKey: MFPAAKZZUIRMKR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN(C)c1cccc(c1)Oc2cnc(nc2)Nc3cccc(c3)O
CACTVS 3.385CN(C)c1cccc(Oc2cnc(Nc3cccc(O)c3)nc2)c1
Name:3-[[5-[3-(dimethylamino)phenoxy]pyrimidin-2-yl]amino]phenol
ChEMBL: CHEMBL2386874
ZINC: ZINC000049582255
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).