BioLiP

PDB

BioLiP

PDB CCD ID:

K55

Number of entries in BioLiP:

Chemical formula:

C24 H27 F4 N O4

InChI:

InChI=1S/C24H27F4NO4/c1-3-5-10-33-21-9-6-15(11-16(4-2)23(31)32)12-17(21)14-29-22(30)19-8-7-18(13-20(19)25)24(26,27)28/h6-9,12-13,16H,3-5,10-11,14H2,1-2H3,(H,29,30)(H,31,32)/t16-/m0/s1

InChIKey:

AJSFKATVCYWKJN-INIZCTEOSA-N

SMILES:

Software	SMILES
CACTVS 3.341	CCCCOc1ccc(C[CH](CC)C(O)=O)cc1CNC(=O)c2ccc(cc2F)C(F)(F)F
ACDLabs 10.04	FC(F)(F)c1ccc(c(F)c1)C(=O)NCc2cc(ccc2OCCCC)CC(C(=O)O)CC
OpenEye OEToolkits 1.5.0	CCCCOc1ccc(cc1CNC(=O)c2ccc(cc2F)C(F)(F)F)CC(CC)C(=O)O
CACTVS 3.341	CCCCOc1ccc(C[C@H](CC)C(O)=O)cc1CNC(=O)c2ccc(cc2F)C(F)(F)F
OpenEye OEToolkits 1.5.0	CCCCOc1ccc(cc1CNC(=O)c2ccc(cc2F)C(F)(F)F)C[C@H](CC)C(=O)O

Name:

(2S)-2-{4-butoxy-3-[({[2-fluoro-4-(trifluoromethyl)phenyl]carbonyl}amino)methyl]benzyl}butanoic acid;
(S)-2-{4-butoxy-3-[(2-fluoro-4-trifluoromethylbenzoylamino)methyl]benzyl} butyric acid

ChEMBL:

CHEMBL375471

ZINC:

ZINC000028652287

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).