SEQ2FUN

BioLiP

PDB CCD ID: 053
Number of entries in BioLiP: 2
Chemical formula: C21 H15 F3 N4 O3
InChI: InChI=1S/C21H15F3N4O3/c22-21(23,24)12-3-4-15-14(9-12)17(13-2-1-6-27-19(13)29)18(20(30)31)28(15)10-11-5-7-26-16(25)8-11/h1-9H,10H2,(H2,25,26)(H,27,29)(H,30,31)
InChIKey: CNFSTRPHYZHTGV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01FC(F)(F)c1cc2c(cc1)n(c(c2C3=CC=CNC3=O)C(=O)O)Cc4ccnc(N)c4
CACTVS 3.370Nc1cc(Cn2c3ccc(cc3c(C4=CC=CNC4=O)c2C(O)=O)C(F)(F)F)ccn1
OpenEye OEToolkits 1.7.2c1cc2c(cc1C(F)(F)F)c(c(n2Cc3ccnc(c3)N)C(=O)O)C4=CC=CNC4=O
Name:1-[(2-aminopyridin-4-yl)methyl]-3-(2-oxo-1,2-dihydropyridin-3-yl)-5-(trifluoromethyl)-1H-indole-2-carboxylic acid
ChEMBL: CHEMBL1821963
ZINC: ZINC000043202982
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).