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BioLiP

PDB CCD ID: 2I6
Number of entries in BioLiP: 1
Chemical formula: C25 H25 N5 O4
InChI: InChI=1S/C25H25N5O4/c1-4-23(31)30-12-17(13-30)34-22-9-18-20(10-21(22)33-3)26-14-27-25(18)19-11-28-29-24(19)15-6-5-7-16(8-15)32-2/h5-11,14,17H,4,12-13H2,1-3H3,(H,28,29)
InChIKey: MBAKADHZNBCSDD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCC(=O)N1CC(C1)Oc2cc3c(cc2OC)ncnc3c4c[nH]nc4c5cccc(c5)OC
CACTVS 3.385CCC(=O)N1CC(C1)Oc2cc3c(cc2OC)ncnc3c4c[nH]nc4c5cccc(OC)c5
Name:1-[3-[7-methoxy-4-[3-(3-methoxyphenyl)-1~{H}-pyrazol-4-yl]quinazolin-6-yl]oxyazetidin-1-yl]propan-1-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).
  • 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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