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BioLiP Library

PDB CCD ID: 9O5
Number of entries in BioLiP: 1
Chemical formula: C26 H26 N4 O
InChI: InChI=1S/C26H26N4O/c1-18(31)10-11-20-8-5-9-21(16-20)25-29-24-17-22(27)12-13-23(24)26(30-25)28-15-14-19-6-3-2-4-7-19/h2-9,12-13,16-17H,10-11,14-15,27H2,1H3,(H,28,29,30)
InChIKey: KBMFFRCBXRMQHN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(=O)CCc1cccc(c1)c2nc3cc(ccc3c(n2)NCCc4ccccc4)N
CACTVS 3.385CC(=O)CCc1cccc(c1)c2nc(NCCc3ccccc3)c4ccc(N)cc4n2
Name:4-[3-[7-azanyl-4-(2-phenylethylamino)quinazolin-2-yl]phenyl]butan-2-one
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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