SEQ2FUN

BioLiP

PDB CCD ID: TV6
Number of entries in BioLiP: 2
Chemical formula: C9 H11 Cl2 N O
InChI: InChI=1S/C9H11Cl2NO/c1-6(12)5-13-9-3-7(10)2-8(11)4-9/h2-4,6H,5,12H2,1H3/t6-/m0/s1
InChIKey: YNVNHWOJYTUTFH-LURJTMIESA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C@H](N)COc1cc(Cl)cc(Cl)c1
CACTVS 3.385C[CH](N)COc1cc(Cl)cc(Cl)c1
OpenEye OEToolkits 2.0.7CC(COc1cc(cc(c1)Cl)Cl)N
Name:1-[3,5-bis(chloranyl)phenoxy]propan-2-amine
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).