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BioLiP

PDB CCD ID: RZH
Number of entries in BioLiP: 1
Chemical formula: C13 H17 Br N2
InChI: InChI=1S/C13H17BrN2/c1-3-9-6-10(14)7-12-11(4-5-15)8(2)16-13(9)12/h6-7,16H,3-5,15H2,1-2H3
InChIKey: ACKQOFWBYVUXTK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCc1cc(cc2c1[nH]c(c2CCN)C)Br
CACTVS 3.385CCc1cc(Br)cc2c(CCN)c(C)[nH]c12
Name:2-(5-BROMO-7-ETHYL-2-METHYL-1H-INDOLE-3-YL)ETHAN-1-AMIN
ZINC: ZINC000001235022
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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