SEQ2FUN

BioLiP

PDB CCD ID: H8I
Number of entries in BioLiP: 1
Chemical formula: C21 H16 Cl2 N2 O2
InChI: InChI=1S/C21H16Cl2N2O2/c22-15-9-10-17(23)19(13-15)27-20-16(7-3-11-24-20)21(26)25-12-4-6-14-5-1-2-8-18(14)25/h1-3,5,7-11,13H,4,6,12H2
InChIKey: AUSHPRSBIDTALC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc2c(c1)CCCN2C(=O)c3cccnc3Oc4cc(ccc4Cl)Cl
CACTVS 3.385Clc1ccc(Cl)c(Oc2ncccc2C(=O)N3CCCc4ccccc34)c1
Name:[2-(2,5-Dichloro-phenoxy)-pyridin-3-yl]-(3,4-dihydro-2H-quinolin-1-yl)-methanone
ChEMBL: CHEMBL2181246
ZINC: ZINC000095579842
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).