SEQ2FUN

BioLiP

PDB CCD ID: 5WD
Number of entries in BioLiP: 1
Chemical formula: C17 H14 N2 O4
InChI: InChI=1S/C17H14N2O4/c18-16(20)15-8-12-7-13(4-5-14(12)19-15)23-9-10-2-1-3-11(6-10)17(21)22/h1-8,19H,9H2,(H2,18,20)(H,21,22)
InChIKey: JPBFPBAFCGZOAS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4c1cc(cc(c1)C(=O)O)COc2ccc3c(c2)cc([nH]3)C(=O)N
CACTVS 3.385NC(=O)c1[nH]c2ccc(OCc3cccc(c3)C(O)=O)cc2c1
Name:3-[(2-aminocarbonyl-1~{H}-indol-5-yl)oxymethyl]benzoic acid
ChEMBL: CHEMBL4068335
ZINC: ZINC000584905246
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).