SEQ2FUN

BioLiP

PDB CCD ID: 9LI
Number of entries in BioLiP: 1
Chemical formula: C11 H12 Cl2 N2
InChI: InChI=1S/C11H12Cl2N2/c1-6-8(2-3-14)11-9(13)4-7(12)5-10(11)15-6/h4-5,15H,2-3,14H2,1H3
InChIKey: JCTJISIFGZHOFY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1c(c2c([nH]1)cc(cc2Cl)Cl)CCN
CACTVS 3.370Cc1[nH]c2cc(Cl)cc(Cl)c2c1CCN
ACDLabs 12.01Clc1cc2c(c(Cl)c1)c(c(n2)C)CCN
Name:2-(4,6-dichloro-2-methyl-1H-indol-3-yl)ethanamine
ChEMBL: CHEMBL2396992
ZINC: ZINC000001235017
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).