SEQ2FUN

BioLiP

PDB CCD ID: ET0
Number of entries in BioLiP: 1
Chemical formula: C12 H13 N O3
InChI: InChI=1S/C12H13NO3/c1-16-9-3-4-11-10(6-9)8(7-13-11)2-5-12(14)15/h3-4,6-7,13H,2,5H2,1H3,(H,14,15)
InChIKey: ZLSZCJIWILJKMR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0COc1ccc2c(c1)c(c[nH]2)CCC(=O)O
CACTVS 3.341COc1ccc2[nH]cc(CCC(O)=O)c2c1
ACDLabs 10.04O=C(O)CCc2c1cc(OC)ccc1nc2
Name:3-(5-methoxy-1H-indol-3-yl)propanoic acid
DrugBank: DB07723
ZINC: ZINC000000195148
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).