SEQ2FUN

BioLiP

PDB CCD ID: 9IK
Number of entries in BioLiP: 2
Chemical formula: C18 H14 N4 O
InChI: InChI=1S/C18H14N4O/c1-2-4-14(5-3-1)23-15-8-6-13(7-9-15)22-18-16-10-11-19-17(16)20-12-21-18/h1-12H,(H2,19,20,21,22)
InChIKey: QZBWRRCYSQGONG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385[nH]1ccc2c1ncnc2Nc3ccc(Oc4ccccc4)cc3
OpenEye OEToolkits 2.0.7c1ccc(cc1)Oc2ccc(cc2)Nc3c4cc[nH]c4ncn3
Name:~{N}-(4-phenoxyphenyl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine
ChEMBL: CHEMBL5198544
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).