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BioLiP

PDB CCD ID: YQJ
Number of entries in BioLiP: 2
Chemical formula: C21 H34 N6 O2
InChI: InChI=1S/C21H34N6O2/c1-25(2)10-7-9-22-21-23-17-13-19(29-6)18(28-5)12-16(17)20(24-21)27-11-8-15(14-27)26(3)4/h12-13,15H,7-11,14H2,1-6H3,(H,22,23,24)
InChIKey: YLRHAJMWBVABHS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN(C)CCCNc1nc2cc(c(cc2c(n1)N3CCC(C3)N(C)C)OC)OC
ACDLabs 12.01CN(C)CCCNc1nc2cc(OC)c(OC)cc2c(n1)N1CCC(C1)N(C)C
CACTVS 3.385COc1cc2nc(NCCCN(C)C)nc(N3CCC(C3)N(C)C)c2cc1OC
Name:N~3~-{4-[3-(dimethylamino)pyrrolidin-1-yl]-6,7-dimethoxyquinazolin-2-yl}-N~1~,N~1~-dimethylpropane-1,3-diamine
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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