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BioLiP

PDB CCD ID: F80
Number of entries in BioLiP: 2
Chemical formula: C19 H25 N5 O
InChI: InChI=1S/C19H25N5O/c1-13-11-18(20-2)24-19(22-13)23-15-6-7-17(25-3)16(12-15)14-5-4-9-21-10-8-14/h6-8,11-12,21H,4-5,9-10H2,1-3H3,(H2,20,22,23,24)
InChIKey: JOHUZOVWSNNWQZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CNc1cc(C)nc(Nc2ccc(OC)c(c2)C3=CCNCCC3)n1
OpenEye OEToolkits 2.0.7Cc1cc(nc(n1)Nc2ccc(c(c2)C3=CCNCCC3)OC)NC
Name:N2-[4-methoxy-3-(2,3,4,7-tetrahydro-1H-azepin-5-yl)phenyl]-N4,6-dimethyl-pyrimidine-2,4-diamine
ChEMBL: CHEMBL4741874
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).
  • 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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