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BioLiP

PDB CCD ID: ML2
Number of entries in BioLiP: 7
Chemical formula: C13 H15 I N2 O2
InChI: InChI=1S/C13H15IN2O2/c1-8(17)15-6-5-10-11-7-9(18-2)3-4-12(11)16-13(10)14/h3-4,7,16H,5-6H2,1-2H3,(H,15,17)
InChIKey: FJDDSMSDZHURBJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(=O)NCCc1c2cc(ccc2[nH]c1I)OC
CACTVS 3.341COc1ccc2[nH]c(I)c(CCNC(C)=O)c2c1
ACDLabs 10.04O=C(NCCc2c1cc(OC)ccc1nc2I)C
Name:N-[2-(2-iodo-5-methoxy-1H-indol-3-yl)ethyl]acetamide
ChEMBL: CHEMBL289233
DrugBank: DB08190
ZINC: ZINC000002516056
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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