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BioLiP

PDB CCD ID: JEY
Number of entries in BioLiP: 8
Chemical formula: C19 H20 N2 O2
InChI: InChI=1S/C19H20N2O2/c1-13(22)20-11-10-16-17-12-15(23-2)8-9-18(17)21-19(16)14-6-4-3-5-7-14/h3-9,12,21H,10-11H2,1-2H3,(H,20,22)
InChIKey: OFCLARYYBGKCHN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01C(c3c1cc(OC)ccc1nc3c2ccccc2)CNC(=O)C
OpenEye OEToolkits 2.0.6CC(=O)NCCc1c2cc(ccc2[nH]c1c3ccccc3)OC
CACTVS 3.385COc1ccc2[nH]c(c(CCNC(C)=O)c2c1)c3ccccc3
Name:N-[2-(5-methoxy-2-phenyl-1H-indol-3-yl)ethyl]acetamide;
2-phenylmelatonin
ChEMBL: CHEMBL15060
ZINC: ZINC000002568228
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)(download the PDF file).
  • 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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