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BioLiP

PDB CCD ID: YFW
Number of entries in BioLiP: 1
Chemical formula: C13 H18 N2 O
InChI: InChI=1S/C13H18N2O/c1-15(2)7-6-10-9-14-13-5-4-11(16-3)8-12(10)13/h4-5,8-9,14H,6-7H2,1-3H3
InChIKey: ZSTKHSQDNIGFLM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ccc2[nH]cc(CCN(C)C)c2c1
ACDLabs 12.01CN(C)CCc1c[NH]c2ccc(cc21)OC
OpenEye OEToolkits 2.0.7CN(C)CCc1c[nH]c2c1cc(cc2)OC
Name:2-(5-methoxy-1H-indol-3-yl)-N,N-dimethylethan-1-amine
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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