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BioLiP Library

PDB CCD ID: 9IO
Number of entries in BioLiP: 1
Chemical formula: C13 H12 N4 O
InChI: InChI=1S/C13H12N4O/c1-18-10-4-2-9(3-5-10)17-13-11-6-7-14-12(11)15-8-16-13/h2-8H,1H3,(H2,14,15,16,17)
InChIKey: DJHHJFCJDPLIQB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ccc(Nc2ncnc3[nH]ccc23)cc1
OpenEye OEToolkits 2.0.7COc1ccc(cc1)Nc2c3cc[nH]c3ncn2
Name:~{N}-(4-methoxyphenyl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine
ChEMBL: CHEMBL5185704
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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