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BioLiP

PDB CCD ID: YCB
Number of entries in BioLiP: 1
Chemical formula: C25 H34 N6
InChI: InChI=1S/C25H34N6/c1-31(2)16-6-13-27-25-29-23-10-9-21(20-7-4-3-5-8-20)17-22(23)24(30-25)28-18-19-11-14-26-15-12-19/h3-5,7-10,17,19,26H,6,11-16,18H2,1-2H3,(H2,27,28,29,30)
InChIKey: ZQESDCZQQXAWMA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN(C)CCCNc1nc(NCC2CCNCC2)c3cc(ccc3n1)c4ccccc4
OpenEye OEToolkits 2.0.7CN(C)CCCNc1nc2ccc(cc2c(n1)NCC3CCNCC3)c4ccccc4
Name:~{N}2-[3-(dimethylamino)propyl]-6-phenyl-~{N}4-(piperidin-4-ylmethyl)quinazoline-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).
  • 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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