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BioLiP

PDB CCD ID: U1U
Number of entries in BioLiP: 1
Chemical formula: C21 H19 Cl N4 O
InChI: InChI=1S/C21H19ClN4O/c1-13-4-6-16(10-14(13)2)26-9-8-17-20(23-12-24-21(17)26)25-15-5-7-19(27-3)18(22)11-15/h4-12H,1-3H3,(H,23,24,25)
InChIKey: DZIHITUUUPJMOQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1ccc(cc1C)n2ccc3c2ncnc3Nc4ccc(c(c4)Cl)OC
CACTVS 3.385COc1ccc(Nc2ncnc3n(ccc23)c4ccc(C)c(C)c4)cc1Cl
Name:~{N}-(3-chloranyl-4-methoxy-phenyl)-7-(3,4-dimethylphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
ChEMBL: CHEMBL5288342
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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