BioLiP

PDB

BioLiP

PDB CCD ID:

AYZ

Number of entries in BioLiP:

Chemical formula:

C19 H15 F3 N2 O4

InChI:

InChI=1S/C19H15F3N2O4/c20-19(21,22)28-14-6-5-12-9-16(18(23)27)24(15(12)10-14)13-3-1-2-11(8-13)4-7-17(25)26/h1-3,5-6,8-10H,4,7H2,(H2,23,27)(H,25,26)

InChIKey:

YOCROJNDVYFOIL-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1cc(cc(c1)n2c3cc(ccc3cc2C(=O)N)OC(F)(F)F)CCC(=O)O
CACTVS 3.385	NC(=O)c1cc2ccc(OC(F)(F)F)cc2n1c3cccc(CCC(O)=O)c3

Name:

3-[3-[2-aminocarbonyl-6-(trifluoromethyloxy)indol-1-yl]phenyl]propanoic acid

ChEMBL:

CHEMBL4171084

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).