SEQ2FUN

BioLiP

PDB CCD ID: J33
Number of entries in BioLiP: 2
Chemical formula: C10 H7 Cl2 N3 O
InChI: InChI=1S/C10H7Cl2N3O/c11-6-1-2-7-5(9(6)12)3-15-4-8(16)14-10(15)13-7/h1-2H,3-4H2,(H,13,14,16)
InChIKey: OTBXOEAOVRKTNQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Clc1ccc2N=C3NC(=O)CN3Cc2c1Cl
OpenEye OEToolkits 2.0.7c1cc(c(c2c1N=C3NC(=O)CN3C2)Cl)Cl
Name:6,7-bis(chloranyl)-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-2-one
ChEMBL: CHEMBL760
DrugBank: DB00261
ZINC: ZINC000003871541
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).