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BioLiP

PDB CCD ID: E11
Number of entries in BioLiP: 7
Chemical formula: C27 H38 N6 O2
InChI: InChI=1S/C27H38N6O2/c1-32(2)14-8-13-28-27-30-23-18-25(35-4)24(34-3)17-22(23)26(31-27)29-21-11-15-33(16-12-21)19-20-9-6-5-7-10-20/h5-7,9-10,17-18,21H,8,11-16,19H2,1-4H3,(H2,28,29,30,31)
InChIKey: YYFDMPHIONBOKZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0CN(C)CCCNc1nc2cc(c(cc2c(n1)NC3CCN(CC3)Cc4ccccc4)OC)OC
ACDLabs 12.01O(c4cc1c(nc(nc1NC3CCN(Cc2ccccc2)CC3)NCCCN(C)C)cc4OC)C
CACTVS 3.370COc1cc2nc(NCCCN(C)C)nc(NC3CCN(CC3)Cc4ccccc4)c2cc1OC
Name:N~4~-(1-benzylpiperidin-4-yl)-N~2~-[3-(dimethylamino)propyl]-6,7-dimethoxyquinazoline-2,4-diamine
ChEMBL: CHEMBL1232432
ZINC: ZINC000058631426
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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