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BioLiP

PDB CCD ID: 1VA
Number of entries in BioLiP: 1
Chemical formula: C20 H21 N3 O3
InChI: InChI=1S/C20H21N3O3/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/h1-9,15,24H,10-13H2,(H,21,25)(H,22,23,26)/t15-/m0/s1
InChIKey: PKPIHOLUWUTPLW-HNNXBMFYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc(cc1)C[C@@H](CO)NC(=O)CCC2=Nc3ccccc3C(=O)N2
OpenEye OEToolkits 1.7.6c1ccc(cc1)CC(CO)NC(=O)CCC2=Nc3ccccc3C(=O)N2
CACTVS 3.370OC[CH](Cc1ccccc1)NC(=O)CCC2=Nc3ccccc3C(=O)N2
ACDLabs 12.01O=C(NC(Cc1ccccc1)CO)CCC3=Nc2c(cccc2)C(=O)N3
CACTVS 3.370OC[C@H](Cc1ccccc1)NC(=O)CCC2=Nc3ccccc3C(=O)N2
Name:N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-(4-oxo-3,4-dihydroquinazolin-2-yl)propanamide
ChEMBL: CHEMBL3092553
ZINC: ZINC000098208034
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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