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BioLiP

PDB CCD ID: 9IS
Number of entries in BioLiP: 2
Chemical formula: C19 H16 N4 O2
InChI: InChI=1S/C19H16N4O2/c1-24-14-6-8-16(9-7-14)25-15-4-2-13(3-5-15)23-19-17-10-11-20-18(17)21-12-22-19/h2-12H,1H3,(H2,20,21,22,23)
InChIKey: BDYNACMDWPBSRV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ccc(Oc2ccc(Nc3ncnc4[nH]ccc34)cc2)cc1
OpenEye OEToolkits 2.0.7COc1ccc(cc1)Oc2ccc(cc2)Nc3c4cc[nH]c4ncn3
Name:~{N}-[4-(4-methoxyphenoxy)phenyl]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine
ChEMBL: CHEMBL5193488
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • 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).

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