BioLiP

PDB

BioLiP

PDB CCD ID:

TK9

Number of entries in BioLiP:

Chemical formula:

C21 H22 F3 N O4

InChI:

InChI=1S/C21H22F3NO4/c1-3-14(20(27)28)10-13-4-6-15(7-5-13)19(26)25-12-16-8-9-17(29-2)11-18(16)21(22,23)24/h4-9,11,14H,3,10,12H2,1-2H3,(H,25,26)(H,27,28)/t14-/m1/s1

InChIKey:

VPAHYLNIDWFBPW-CQSZACIVSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC[CH](Cc1ccc(cc1)C(=O)NCc2ccc(OC)cc2C(F)(F)F)C(O)=O
CACTVS 3.385	CC[C@H](Cc1ccc(cc1)C(=O)NCc2ccc(OC)cc2C(F)(F)F)C(O)=O
OpenEye OEToolkits 2.0.7	CC[C@H](Cc1ccc(cc1)C(=O)NCc2ccc(cc2C(F)(F)F)OC)C(=O)O
OpenEye OEToolkits 2.0.7	CCC(Cc1ccc(cc1)C(=O)NCc2ccc(cc2C(F)(F)F)OC)C(=O)O

Name:

(2~{R})-2-[[4-[[4-methoxy-2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid

ChEMBL:

CHEMBL5077503

ZINC:

ZINC000575440733

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).