SEQ2FUN

BioLiP

PDB CCD ID: M95
Number of entries in BioLiP: 1
Chemical formula: C20 H19 N3 O3
InChI: InChI=1S/C20H19N3O3/c24-13-15(12-14-6-2-1-3-7-14)21-19(25)11-10-18-22-17-9-5-4-8-16(17)20(26)23-18/h1-11,15,24H,12-13H2,(H,21,25)(H,22,23,26)/b11-10+/t15-/m0/s1
InChIKey: VFWJQFJBFDGGJD-NKSUMMKUSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370OC[CH](Cc1ccccc1)NC(=O)C=CC2=NC(=O)c3ccccc3N2
OpenEye OEToolkits 1.7.6c1ccc(cc1)CC(CO)NC(=O)C=CC2=NC(=O)c3ccccc3N2
CACTVS 3.370OC[C@H](Cc1ccccc1)NC(=O)/C=C/C2=NC(=O)c3ccccc3N2
ACDLabs 12.01O=C3N=C(\C=C\C(=O)NC(Cc1ccccc1)CO)Nc2ccccc23
OpenEye OEToolkits 1.7.6c1ccc(cc1)C[C@@H](CO)NC(=O)/C=C/C2=NC(=O)c3ccccc3N2
Name:(2E)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-(4-oxo-1,4-dihydroquinazolin-2-yl)prop-2-enamide
ChEMBL: CHEMBL3092519
ZINC: ZINC000098209161
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).