SEQ2FUN

BioLiP

PDB CCD ID: TLT
Number of entries in BioLiP: 1
Chemical formula: C15 H15 N O3
InChI: InChI=1S/C15H15NO3/c1-10-3-5-11(6-4-10)15(19)13-8-7-12(16(13)2)9-14(17)18/h3-8H,9H2,1-2H3,(H,17,18)
InChIKey: UPSPUYADGBWSHF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.2Cc1ccc(cc1)C(=O)c2ccc(n2C)CC(=O)O
ACDLabs 12.01O=C(O)Cc2ccc(C(=O)c1ccc(cc1)C)n2C
CACTVS 3.370Cn1c(CC(O)=O)ccc1C(=O)c2ccc(C)cc2
Name:Tolmetin
ChEMBL: CHEMBL1020
DrugBank: DB00500
ZINC: ZINC000000002191
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).