BioLiP

PDB

BioLiP

PDB CCD ID:

5FB

Number of entries in BioLiP:

Chemical formula:

C19 H13 F3 N2 O4 S

InChI:

InChI=1S/C19H13F3N2O4S/c1-27-15-7-10(8-16-17(25)24-18(26)29-16)2-5-14(15)28-13-4-3-11(9-23)6-12(13)19(20,21)22/h2-7,16H,8H2,1H3,(H,24,25,26)/t16-/m1/s1

InChIKey:

IOTPZQVXYNGZSS-MRXNPFEDSA-N

SMILES:

Software	SMILES
ACDLabs 11.02	FC(F)(F)c3cc(C#N)ccc3Oc1c(OC)cc(cc1)CC2SC(=O)NC2=O
OpenEye OEToolkits 1.7.0	COc1cc(ccc1Oc2ccc(cc2C(F)(F)F)C#N)C[C@@H]3C(=O)NC(=O)S3
CACTVS 3.352	COc1cc(C[CH]2SC(=O)NC2=O)ccc1Oc3ccc(cc3C(F)(F)F)C#N
OpenEye OEToolkits 1.7.0	COc1cc(ccc1Oc2ccc(cc2C(F)(F)F)C#N)CC3C(=O)NC(=O)S3
CACTVS 3.352	COc1cc(C[C@H]2SC(=O)NC2=O)ccc1Oc3ccc(cc3C(F)(F)F)C#N

Name:

4-(4-{[(5R)-2,4-dioxo-1,3-thiazolidin-5-yl]methyl}-2-methoxyphenoxy)-3-(trifluoromethyl)benzonitrile

ZINC:

ZINC000058650239

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).