SEQ2FUN

BioLiP

PDB CCD ID: 9CB
Number of entries in BioLiP: 2
Chemical formula: C17 H16 Cl N3 O2
InChI: InChI=1S/C17H16ClN3O2/c1-21(8-9-22)13-5-2-11(3-6-13)16-19-15-10-12(18)4-7-14(15)17(23)20-16/h2-7,10,22H,8-9H2,1H3,(H,19,20,23)
InChIKey: BVRNUZUFOQOYPZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CN(CCO)c1ccc(cc1)C2=Nc3cc(ccc3C(=O)N2)Cl
CACTVS 3.385CN(CCO)c1ccc(cc1)C2=Nc3cc(Cl)ccc3C(=O)N2
Name:7-chloranyl-2-[4-[2-hydroxyethyl(methyl)amino]phenyl]-3~{H}-quinazolin-4-one
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).