BioLiP

PDB

BioLiP

PDB CCD ID:

A1A5X

Number of entries in BioLiP:

Chemical formula:

C14 H13 F N4 O2 S2

InChI:

InChI=1S/C14H13FN4O2S2/c1-7(2)19-14(16-17-18-19)22-6-8-11-9(15)4-3-5-10(11)23-12(8)13(20)21/h3-5,7H,6H2,1-2H3,(H,20,21)

InChIKey:

SCFBWFQAEKZLRA-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	CC(C)n1c(nnn1)SCc2c3c(cccc3sc2C(=O)O)F
ACDLabs 14.52	CC(C)n1nnnc1SCc1c2c(F)cccc2sc1C(=O)O
CACTVS 3.385	CC(C)n1nnnc1SCc2c(sc3cccc(F)c23)C(O)=O

Name:

4-fluoro-3-({[1-(propan-2-yl)-1H-tetrazol-5-yl]sulfanyl}methyl)-1-benzothiophene-2-carboxylic acid

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).