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BioLiP

PDB CCD ID: 4AQ
Number of entries in BioLiP: 7
Chemical formula: C16 H19 N3
InChI: InChI=1S/C16H19N3/c1-19-10-4-5-14(19)12-17-9-8-13-11-18-16-7-3-2-6-15(13)16/h2-7,10-11,17-18H,8-9,12H2,1H3
InChIKey: JMDFJNUSALBEDM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01N(CCc2c1ccccc1nc2)Cc3cccn3C
OpenEye OEToolkits 1.9.2Cn1cccc1CNCCc2c[nH]c3c2cccc3
CACTVS 3.385Cn1cccc1CNCCc2c[nH]c3ccccc23
Name:2-(1H-indol-3-yl)-N-[(1-methyl-1H-pyrrol-2-yl)methyl]ethanamine
ZINC: ZINC000002466097
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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