SEQ2FUN

BioLiP

PDB CCD ID: QW9
Number of entries in BioLiP: 4
Chemical formula: C22 H21 N3 O4
InChI: InChI=1S/C22H21N3O4/c1-12-6-5-7-15-19(12)14(10-23-15)22-24-11-16(25-22)20(26)13-8-17(27-2)21(29-4)18(9-13)28-3/h5-11,23H,1-4H3,(H,24,25)
InChIKey: PDOCIQUPMPPJRM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1cc(cc(OC)c1OC)C(=O)c2[nH]c(nc2)c3c[nH]c4cccc(C)c34
ACDLabs 12.01c1(c(c(OC)cc(c1)C(=O)c2cnc(n2)c4c3c(cccc3nc4)C)OC)OC
OpenEye OEToolkits 2.0.6Cc1cccc2c1c(c[nH]2)c3[nH]c(cn3)C(=O)c4cc(c(c(c4)OC)OC)OC
Name:[2-(4-methyl-1H-indol-3-yl)-1H-imidazol-5-yl](3,4,5-trimethoxyphenyl)methanone
ChEMBL: CHEMBL4550982

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).