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BioLiP Library

PDB CCD ID: YOH
Number of entries in BioLiP: 1
Chemical formula: C25 H44 N6 O2
InChI: InChI=1S/C25H44N6O2/c1-30(2)16-12-8-7-10-14-26-24-20-18-22(32-5)23(33-6)19-21(20)28-25(29-24)27-15-11-9-13-17-31(3)4/h18-19H,7-17H2,1-6H3,(H2,26,27,28,29)
InChIKey: LJBDNFUYQUHYOX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1cc2nc(NCCCCCN(C)C)nc(NCCCCCCN(C)C)c2cc1OC
OpenEye OEToolkits 2.0.7CN(C)CCCCCCNc1c2cc(c(cc2nc(n1)NCCCCCN(C)C)OC)OC
ACDLabs 12.01CN(C)CCCCCCNc1nc(nc2cc(OC)c(cc21)OC)NCCCCCN(C)C
Name:N~4~-[6-(dimethylamino)hexyl]-N~2~-[5-(dimethylamino)pentyl]-6,7-dimethoxyquinazoline-2,4-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)(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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