BioLiP

PDB

BioLiP

PDB CCD ID:

WEF

Number of entries in BioLiP:

Chemical formula:

C21 H17 F3 N2 O4 S

InChI:

InChI=1S/C21H17F3N2O4S/c1-11-17(31-19(25-11)13-4-6-14(7-5-13)21(22,23)24)18(28)26-16(20(29)30)10-12-2-8-15(27)9-3-12/h2-9,16,27H,10H2,1H3,(H,26,28)(H,29,30)/t16-/m0/s1

InChIKey:

VRYKCDADDIVMLC-INIZCTEOSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(O)C(NC(=O)c1sc(nc1C)c2ccc(cc2)C(F)(F)F)Cc3ccc(O)cc3
CACTVS 3.385	Cc1nc(sc1C(=O)N[C@@H](Cc2ccc(O)cc2)C(O)=O)c3ccc(cc3)C(F)(F)F
OpenEye OEToolkits 1.9.2	Cc1c(sc(n1)c2ccc(cc2)C(F)(F)F)C(=O)NC(Cc3ccc(cc3)O)C(=O)O
CACTVS 3.385	Cc1nc(sc1C(=O)N[CH](Cc2ccc(O)cc2)C(O)=O)c3ccc(cc3)C(F)(F)F
OpenEye OEToolkits 1.9.2	Cc1c(sc(n1)c2ccc(cc2)C(F)(F)F)C(=O)N[C@@H](Cc3ccc(cc3)O)C(=O)O

Name:

N-({4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl}carbonyl)-L-tyrosine

ZINC:

ZINC000222803206

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).