SEQ2FUN

BioLiP

PDB CCD ID: 46B
Number of entries in BioLiP: 6
Chemical formula: C19 H20 Br N3 O3
InChI: InChI=1S/C19H20BrN3O3/c1-2-3-10-21-19-18(22-16-9-6-14(20)11-23(16)19)13-4-7-15(8-5-13)26-12-17(24)25/h4-9,11,21H,2-3,10,12H2,1H3,(H,24,25)
InChIKey: OZIYUZINTQIIAN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCCNc1n2cc(Br)ccc2nc1c3ccc(OCC(O)=O)cc3
ACDLabs 12.01O=C(O)COc3ccc(c1nc2ccc(Br)cn2c1NCCCC)cc3
OpenEye OEToolkits 1.9.2CCCCNc1c(nc2n1cc(cc2)Br)c3ccc(cc3)OCC(=O)O
Name:{4-[6-BROMO-3-(BUTYLAMINO)IMIDAZO[1,2-A]PYRIDIN-2-YL]PHENOXY}ACETIC ACID
ChEMBL: CHEMBL3217973
ZINC: ZINC000095921226
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).