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BioLiP

PDB CCD ID: 9IV
Number of entries in BioLiP: 3
Chemical formula: C18 H13 Cl N4 O
InChI: InChI=1S/C18H13ClN4O/c19-15-3-1-2-4-16(15)24-13-7-5-12(6-8-13)23-18-14-9-10-20-17(14)21-11-22-18/h1-11H,(H2,20,21,22,23)
InChIKey: NHZNMMAEOYALKY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Clc1ccccc1Oc2ccc(Nc3ncnc4[nH]ccc34)cc2
OpenEye OEToolkits 2.0.7c1ccc(c(c1)Oc2ccc(cc2)Nc3c4cc[nH]c4ncn3)Cl
Name:~{N}-[4-(2-chloranylphenoxy)phenyl]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine
ChEMBL: CHEMBL5200069
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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