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BioLiP

PDB CCD ID: 8ON
Number of entries in BioLiP: 1
Chemical formula: C28 H30 N6 O
InChI: InChI=1S/C28H30N6O/c1-20(35)33-15-17-34(18-16-33)24-10-7-22(8-11-24)27-31-26-19-23(29)9-12-25(26)28(32-27)30-14-13-21-5-3-2-4-6-21/h2-12,19H,13-18,29H2,1H3,(H,30,31,32)
InChIKey: HBDWVNSTTLOPNN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(=O)N1CCN(CC1)c2ccc(cc2)c3nc4cc(ccc4c(n3)NCCc5ccccc5)N
CACTVS 3.385CC(=O)N1CCN(CC1)c2ccc(cc2)c3nc(NCCc4ccccc4)c5ccc(N)cc5n3
Name:1-[4-[4-[7-azanyl-4-(2-phenylethylamino)quinazolin-2-yl]phenyl]piperazin-1-yl]ethanone
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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