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BioLiP

PDB CCD ID: PFR
Number of entries in BioLiP: 1
Chemical formula: C27 H28 N4 O2
InChI: InChI=1S/C27H28N4O2/c1-32-25-17-24-23(16-26(25)33-15-12-22-11-5-6-13-28-22)27(30-19-29-24)31-14-7-10-21(18-31)20-8-3-2-4-9-20/h2-6,8-9,11,13,16-17,19,21H,7,10,12,14-15,18H2,1H3/t21-/m1/s1
InChIKey: DWBBOQWADWMQGE-OAQYLSRUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0COc1cc2c(cc1OCCc3ccccn3)c(ncn2)[N@]4CCC[C@H](C4)c5ccccc5
CACTVS 3.370COc1cc2ncnc(N3CCC[CH](C3)c4ccccc4)c2cc1OCCc5ccccn5
ACDLabs 12.01n1cnc5c(c1N3CCCC(c2ccccc2)C3)cc(OCCc4ncccc4)c(OC)c5
OpenEye OEToolkits 1.7.0COc1cc2c(cc1OCCc3ccccn3)c(ncn2)N4CCCC(C4)c5ccccc5
CACTVS 3.370COc1cc2ncnc(N3CCC[C@H](C3)c4ccccc4)c2cc1OCCc5ccccn5
Name:7-methoxy-4-[(3S)-3-phenylpiperidin-1-yl]-6-[2-(pyridin-2-yl)ethoxy]quinazoline
ZINC: ZINC000066167124
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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