BioLiP

PDB

BioLiP

PDB CCD ID:

GWF

Number of entries in BioLiP:

Chemical formula:

C29 H25 F4 N3 O5 S

InChI:

InChI=1S/C29H25F4N3O5S/c30-21-9-15(27(37)38)10-23-25(21)34-28(42-23)36-16-7-8-17(36)12-18(11-16)39-13-20-24(35-41-26(20)14-5-6-14)19-3-1-2-4-22(19)40-29(31,32)33/h1-4,9-10,14,16-18H,5-8,11-13H2,(H,37,38)/t16-,17+,18+

InChIKey:

VYLOOGHLKSNNEK-PIIMJCKOSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)c1cc(F)c2nc(sc2c1)N3[C@@H]4CC[C@H]3C[C@H](C4)OCc5c(onc5c6ccccc6OC(F)(F)F)C7CC7
OpenEye OEToolkits 2.0.7	c1ccc(c(c1)c2c(c(on2)C3CC3)COC4CC5CCC(C4)N5c6nc7c(cc(cc7s6)C(=O)O)F)OC(F)(F)F
OpenEye OEToolkits 2.0.7	c1ccc(c(c1)c2c(c(on2)C3CC3)COC4C[C@H]5CC[C@@H](C4)N5c6nc7c(cc(cc7s6)C(=O)O)F)OC(F)(F)F
CACTVS 3.385	OC(=O)c1cc(F)c2nc(sc2c1)N3[CH]4CC[CH]3C[CH](C4)OCc5c(onc5c6ccccc6OC(F)(F)F)C7CC7

Name:

Tropifexor

ChEMBL:

CHEMBL4298169

DrugBank:

DB16343

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).