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BioLiP

PDB CCD ID: 9G3
Number of entries in BioLiP: 1
Chemical formula: C16 H17 Cl F N3 O2
InChI: InChI=1S/C16H17ClFN3O2/c17-13-7-15-12(6-14(13)18)16(23)21(9-20-15)8-11(22)5-10-3-1-2-4-19-10/h6-7,9-10,19H,1-5,8H2/t10-/m0/s1
InChIKey: LZMOBHASNVDDQN-JTQLQIEISA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Fc1cc2C(=O)N(CC(=O)C[CH]3CCCCN3)C=Nc2cc1Cl
OpenEye OEToolkits 2.0.6c1c2c(cc(c1F)Cl)N=CN(C2=O)CC(=O)C[C@@H]3CCCCN3
CACTVS 3.385Fc1cc2C(=O)N(CC(=O)C[C@@H]3CCCCN3)C=Nc2cc1Cl
ACDLabs 12.01c1(F)c(Cl)cc2c(c1)C(=O)N(C=N2)CC(=O)CC3NCCCC3
OpenEye OEToolkits 2.0.6c1c2c(cc(c1F)Cl)N=CN(C2=O)CC(=O)CC3CCCCN3
Name:7-chloro-6-fluoro-3-{2-oxo-3-[(2S)-piperidin-2-yl]propyl}quinazolin-4(3H)-one
ChEMBL: CHEMBL5178546
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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