SEQ2FUN

BioLiP

PDB CCD ID: A1CGS
Number of entries in BioLiP: 1
Chemical formula: C11 H16 Cl N O
InChI: InChI=1S/C11H16ClNO/c1-3-13-6-7-14-10-4-5-11(12)9(2)8-10/h4-5,8,13H,3,6-7H2,1-2H3
InChIKey: JETZEQAXQGLWPD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCNCCOc1ccc(Cl)c(C)c1
ACDLabs 14.52Cc1cc(OCCNCC)ccc1Cl
OpenEye OEToolkits 3.1.0.0CCNCCOc1ccc(c(c1)C)Cl
Name:2-(4-chloro-3-methylphenoxy)-N-ethylethan-1-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).