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BioLiP Library

PDB CCD ID: 9DR
Number of entries in BioLiP: 4
Chemical formula: C21 H21 N5 O
InChI: InChI=1S/C21H21N5O/c1-3-19-18(20(22)26-21(23)25-19)6-4-5-14-11-16(13-17(12-14)27-2)15-7-9-24-10-8-15/h7-13H,3,5H2,1-2H3,(H4,22,23,25,26)
InChIKey: COHGVYNMDPBQFR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01n3c(c(C#CCc2cc(c1ccncc1)cc(OC)c2)c(nc3N)N)CC
CACTVS 3.370CCc1nc(N)nc(N)c1C#CCc2cc(OC)cc(c2)c3ccncc3
OpenEye OEToolkits 1.7.2CCc1c(c(nc(n1)N)N)C#CCc2cc(cc(c2)OC)c3ccncc3
Name:6-ethyl-5-{3-[3-methoxy-5-(pyridin-4-yl)phenyl]prop-1-yn-1-yl}pyrimidine-2,4-diamine
ChEMBL: CHEMBL3219804
ZINC: ZINC000095921194
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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