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BioLiP

PDB CCD ID: ML1
Number of entries in BioLiP: 23
Chemical formula: C13 H16 N2 O2
InChI: InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)
InChIKey: DRLFMBDRBRZALE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(=O)NCCc1c[nH]c2c1cc(cc2)OC
CACTVS 3.370COc1ccc2[nH]cc(CCNC(C)=O)c2c1
ACDLabs 10.04O=C(NCCc2c1cc(OC)ccc1nc2)C
Name:N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide;
Melatonin
ChEMBL: CHEMBL45
DrugBank: DB01065
ZINC: ZINC000000057060
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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