SEQ2FUN

BioLiP

PDB CCD ID: CGI
Number of entries in BioLiP: 2
Chemical formula: C18 H13 Cl N4 O
InChI: InChI=1S/C18H13ClN4O/c19-12-1-5-14(6-2-12)24-15-7-3-13(4-8-15)23-18-16-9-10-20-17(16)21-11-22-18/h1-11H,(H2,20,21,22,23)
InChIKey: RWRSKMSFZCQDMQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Clc1ccc(Oc2ccc(Nc3ncnc4[nH]ccc34)cc2)cc1
OpenEye OEToolkits 2.0.7c1cc(ccc1Nc2c3cc[nH]c3ncn2)Oc4ccc(cc4)Cl
Name:~{N}-[4-(4-chloranylphenoxy)phenyl]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine
ChEMBL: CHEMBL5204869
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).