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BioLiP

PDB CCD ID: A1BE2
Number of entries in BioLiP: 1
Chemical formula: C23 H29 Cl N4 O2
InChI: InChI=1S/C23H29ClN4O2/c1-23(2,15-7-9-16(24)10-8-15)21(30)28-13-11-17(12-14-28)25-22-26-19-6-4-3-5-18(19)20(29)27-22/h7-10,17H,3-6,11-14H2,1-2H3,(H2,25,26,27,29)
InChIKey: PESFZHBYDNVCKA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)(C(=O)N1CCC(CC1)NC2=NC3=C(CCCC3)C(=O)N2)c4ccc(Cl)cc4
OpenEye OEToolkits 3.1.0.0CC(C)(c1ccc(cc1)Cl)C(=O)N2CCC(CC2)NC3=NC4=C(CCCC4)C(=O)N3
ACDLabs 14.52O=C(N1CCC(NC2=NC=3CCCCC=3C(=O)N2)CC1)C(C)(C)c1ccc(Cl)cc1
Name:2-({1-[2-(4-chlorophenyl)-2-methylpropanoyl]piperidin-4-yl}amino)-5,6,7,8-tetrahydroquinazolin-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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