BioLiP

PDB

BioLiP

PDB CCD ID:

CTM

Number of entries in BioLiP:

Chemical formula:

C22 H22 Cl N O4 S

InChI:

InChI=1S/C22H22ClNO4S/c1-3-27-20(22(25)26)11-16-6-9-19(10-14(16)2)28-12-18-13-29-21(24-18)15-4-7-17(23)8-5-15/h4-10,13,20H,3,11-12H2,1-2H3,(H,25,26)/t20-/m0/s1

InChIKey:

OTUKSARQRIIQDU-FQEVSTJZSA-N

SMILES:

Software	SMILES
CACTVS 3.341	CCO[C@@H](Cc1ccc(OCc2csc(n2)c3ccc(Cl)cc3)cc1C)C(O)=O
ACDLabs 10.04	O=C(O)C(OCC)Cc3c(cc(OCc1nc(sc1)c2ccc(Cl)cc2)cc3)C
OpenEye OEToolkits 1.5.0	CCO[C@@H](Cc1ccc(cc1C)OCc2csc(n2)c3ccc(cc3)Cl)C(=O)O
CACTVS 3.341	CCO[CH](Cc1ccc(OCc2csc(n2)c3ccc(Cl)cc3)cc1C)C(O)=O
OpenEye OEToolkits 1.5.0	CCOC(Cc1ccc(cc1C)OCc2csc(n2)c3ccc(cc3)Cl)C(=O)O

Name:

(2S)-3-(4-{[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methoxy}-2-methylphenyl)-2-ethoxypropanoic acid;
3-{4-[2-(4-Chloro-phenyl)-thiazol-4-ylmethoxy]-2-methyl-phenyl}-2-(S)-ethoxy-propionic acid

ZINC:

ZINC000003947979

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).