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BioLiP

PDB CCD ID: A1BEQ
Number of entries in BioLiP: 1
Chemical formula: C24 H26 N4 O3
InChI: InChI=1S/C24H26N4O3/c1-31-18-8-6-16(7-9-18)24(12-13-24)22(30)28-14-10-17(11-15-28)25-23-26-20-5-3-2-4-19(20)21(29)27-23/h2-9,17H,10-15H2,1H3,(H2,25,26,27,29)
InChIKey: WAIAGNMCIITGRM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385
OpenEye OEToolkits 3.1.0.0		COc1ccc(cc1)C2(CC2)C(=O)N3CCC(CC3)NC4=Nc5ccccc5C(=O)N4
ACDLabs 14.52O=C(N1CCC(NC2=Nc3ccccc3C(=O)N2)CC1)C1(CC1)c1ccc(OC)cc1
Name:2-({1-[1-(4-methoxyphenyl)cyclopropane-1-carbonyl]piperidin-4-yl}amino)quinazolin-4(3H)-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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