SEQ2FUN

BioLiP

PDB CCD ID: RBS
Number of entries in BioLiP: 2
Chemical formula: C17 H14 N4 O
InChI: InChI=1S/C17H14N4O/c1-2-16(22)20-13-8-9-15-14(10-13)17(19-11-18-15)21-12-6-4-3-5-7-12/h2-11H,1H2,(H,20,22)(H,18,19,21)
InChIKey: JGWHILNNHLDARR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(/C=C)Nc3cc1c(ncnc1Nc2ccccc2)cc3
CACTVS 3.341C=CC(=O)Nc1ccc2ncnc(Nc3ccccc3)c2c1
OpenEye OEToolkits 1.5.0C=CC(=O)Nc1ccc2c(c1)c(ncn2)Nc3ccccc3
Name:N-(4-PHENYLAMINO-QUINAZOLIN-6-YL)-ACRYLAMIDE
ChEMBL: CHEMBL1221699
DrugBank: DB08462
ZINC: ZINC000038521711
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).