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BioLiP

PDB CCD ID: 9HJ
Number of entries in BioLiP: 4
Chemical formula: C20 H31 N5 O2
InChI: InChI=1S/C20H31N5O2/c1-6-9-25(3)20-22-16-13-18(27-5)17(26-4)12-15(16)19(23-20)21-14-7-10-24(2)11-8-14/h12-14H,6-11H2,1-5H3,(H,21,22,23)
InChIKey: RCWUUMJJJVFQSV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCCN(C)c1nc2cc(c(cc2c(n1)NC3CCN(CC3)C)OC)OC
CACTVS 3.385CCCN(C)c1nc(NC2CCN(C)CC2)c3cc(OC)c(OC)cc3n1
ACDLabs 12.01c12nc(nc(c1cc(c(c2)OC)OC)NC3CCN(C)CC3)N(C)CCC
Name:6,7-dimethoxy-N~2~-methyl-N~4~-(1-methylpiperidin-4-yl)-N~2~-propylquinazoline-2,4-diamine
ChEMBL: CHEMBL4072211
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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