SEQ2FUN

BioLiP

PDB CCD ID: H4T
Number of entries in BioLiP: 2
Chemical formula: C14 H15 Cl2 N O2
InChI: InChI=1S/C14H15Cl2NO2/c15-9-6-10(16)12(11(18)7-9)13(19)17-5-4-14(8-17)2-1-3-14/h6-7,18H,1-5,8H2
InChIKey: DGXBFJCZWBOKKO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Oc1cc(Cl)cc(Cl)c1C(=O)N2CCC3(CCC3)C2
OpenEye OEToolkits 2.0.6c1c(cc(c(c1O)C(=O)N2CCC3(C2)CCC3)Cl)Cl
Name:6-azaspiro[3.4]octan-6-yl-[2,4-bis(chloranyl)-6-oxidanyl-phenyl]methanone
ChEMBL: CHEMBL4442449
ZINC: ZINC000095965539
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).