SEQ2FUN

BioLiP

PDB CCD ID: AUT
Number of entries in BioLiP: 1
Chemical formula: C15 H15 Cl2 N
InChI: InChI=1S/C15H15Cl2N/c1-2-11-5-3-4-6-12(11)15-13(16)7-10(9-18)8-14(15)17/h3-8H,2,9,18H2,1H3
InChIKey: ADAAVRXXVZLMDK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCc1ccccc1c2c(Cl)cc(CN)cc2Cl
OpenEye OEToolkits 2.0.6CCc1ccccc1c2c(cc(cc2Cl)CN)Cl
Name:[3,5-bis(chloranyl)-4-(2-ethylphenyl)phenyl]methanamine
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).