BioLiP

PDB

BioLiP

PDB CCD ID:

401

Number of entries in BioLiP:

Chemical formula:

C21 H21 F4 N O4

InChI:

InChI=1S/C21H21F4NO4/c1-3-13(20(28)29)8-12-4-7-18(30-2)14(9-12)11-26-19(27)16-6-5-15(10-17(16)22)21(23,24)25/h4-7,9-10,13H,3,8,11H2,1-2H3,(H,26,27)(H,28,29)/t13-/m0/s1

InChIKey:

BDLLIPYDNFENMY-ZDUSSCGKSA-N

SMILES:

Software	SMILES
CACTVS 3.341	CC[CH](Cc1ccc(OC)c(CNC(=O)c2ccc(cc2F)C(F)(F)F)c1)C(O)=O
OpenEye OEToolkits 1.5.0	CC[C@@H](Cc1ccc(c(c1)CNC(=O)c2ccc(cc2F)C(F)(F)F)OC)C(=O)O
ACDLabs 10.04	FC(F)(F)c1ccc(c(F)c1)C(=O)NCc2cc(ccc2OC)CC(C(=O)O)CC
OpenEye OEToolkits 1.5.0	CCC(Cc1ccc(c(c1)CNC(=O)c2ccc(cc2F)C(F)(F)F)OC)C(=O)O
CACTVS 3.341	CC[C@@H](Cc1ccc(OC)c(CNC(=O)c2ccc(cc2F)C(F)(F)F)c1)C(O)=O

Name:

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

ChEMBL:

CHEMBL202609

DrugBank:

DB07070

ZINC:

ZINC000028569243

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).