SEQ2FUN

BioLiP

PDB CCD ID: M00
Number of entries in BioLiP: 1
Chemical formula: C15 H19 N3 O3
InChI: InChI=1S/C15H19N3O3/c1-2-10(9-19)16-14(20)8-7-13-17-12-6-4-3-5-11(12)15(21)18-13/h3-6,10,19H,2,7-9H2,1H3,(H,16,20)(H,17,18,21)/t10-/m0/s1
InChIKey: INPZIMSQNZGLHQ-JTQLQIEISA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CC[CH](CO)NC(=O)CCC1=Nc2ccccc2C(=O)N1
CACTVS 3.370
OpenEye OEToolkits 1.7.6		CC[C@@H](CO)NC(=O)CCC1=Nc2ccccc2C(=O)N1
ACDLabs 12.01O=C(NC(CC)CO)CCC2=Nc1c(cccc1)C(=O)N2
OpenEye OEToolkits 1.7.6CCC(CO)NC(=O)CCC1=Nc2ccccc2C(=O)N1
Name:N-[(2S)-1-hydroxybutan-2-yl]-3-(4-oxo-3,4-dihydroquinazolin-2-yl)propanamide
ChEMBL: CHEMBL3092521
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).