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BioLiP

PDB CCD ID: PFW
Number of entries in BioLiP: 1
Chemical formula: C31 H30 N4 O2
InChI: InChI=1S/C31H30N4O2/c1-36-29-19-28-26(18-30(29)37-17-15-25-14-13-23-10-5-6-12-27(23)34-25)31(33-21-32-28)35-16-7-11-24(20-35)22-8-3-2-4-9-22/h2-6,8-10,12-14,18-19,21,24H,7,11,15-17,20H2,1H3/t24-/m1/s1
InChIKey: MUQUFIBWWXZLNL-XMMPIXPASA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01n1cnc6c(c1N3CCCC(c2ccccc2)C3)cc(OCCc4nc5c(cc4)cccc5)c(OC)c6
CACTVS 3.370COc1cc2ncnc(N3CCC[C@H](C3)c4ccccc4)c2cc1OCCc5ccc6ccccc6n5
OpenEye OEToolkits 1.7.0COc1cc2c(cc1OCCc3ccc4ccccc4n3)c(ncn2)[N@]5CCC[C@H](C5)c6ccccc6
CACTVS 3.370COc1cc2ncnc(N3CCC[CH](C3)c4ccccc4)c2cc1OCCc5ccc6ccccc6n5
OpenEye OEToolkits 1.7.0COc1cc2c(cc1OCCc3ccc4ccccc4n3)c(ncn2)N5CCCC(C5)c6ccccc6
Name:7-methoxy-4-[(3S)-3-phenylpiperidin-1-yl]-6-[2-(quinolin-2-yl)ethoxy]quinazoline
ZINC: ZINC000043194380
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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