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BioLiP

PDB CCD ID: 8ME
Number of entries in BioLiP: 1
Chemical formula: C18 H18 N4 O2
InChI: InChI=1S/C18H18N4O2/c1-12(14-7-4-5-11-19-14)20-17(23)10-9-16-21-15-8-3-2-6-13(15)18(24)22-16/h2-8,11-12H,9-10H2,1H3,(H,20,23)(H,21,22,24)/t12-/m0/s1
InChIKey: HWTVYWVFOWWESR-LBPRGKRZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6C[C@@H](c1ccccn1)NC(=O)CCC2=Nc3ccccc3C(=O)N2
ACDLabs 12.01O=C(NC(c1ncccc1)C)CCC3=Nc2c(cccc2)C(=O)N3
CACTVS 3.370C[CH](NC(=O)CCC1=Nc2ccccc2C(=O)N1)c3ccccn3
OpenEye OEToolkits 1.7.6CC(c1ccccn1)NC(=O)CCC2=Nc3ccccc3C(=O)N2
CACTVS 3.370C[C@H](NC(=O)CCC1=Nc2ccccc2C(=O)N1)c3ccccn3
Name:3-(4-oxo-3,4-dihydroquinazolin-2-yl)-N-[(1S)-1-(pyridin-2-yl)ethyl]propanamide
ChEMBL: CHEMBL3092539
ZINC: ZINC000007979424
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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