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BioLiP

PDB CCD ID: N47
Number of entries in BioLiP: 2
Chemical formula: C20 H29 N5 O2
InChI: InChI=1S/C20H29N5O2/c1-15-13-19(21-2)24-20(22-15)23-16-7-8-17(26-3)18(14-16)27-12-6-11-25-9-4-5-10-25/h7-8,13-14H,4-6,9-12H2,1-3H3,(H2,21,22,23,24)
InChIKey: HWEQZXCORSHBDW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CNc1cc(C)nc(Nc2ccc(OC)c(OCCCN3CCCC3)c2)n1
ACDLabs 12.01N(c3nc(Nc2cc(OCCCN1CCCC1)c(OC)cc2)nc(C)c3)C
OpenEye OEToolkits 2.0.7Cc1cc(nc(n1)Nc2ccc(c(c2)OCCCN3CCCC3)OC)NC
Name:N~2~-{4-methoxy-3-[3-(pyrrolidin-1-yl)propoxy]phenyl}-N~4~,6-dimethylpyrimidine-2,4-diamine
ChEMBL: CHEMBL4759665
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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