BioLiP

PDB

BioLiP

PDB CCD ID:

35B

Number of entries in BioLiP:

Chemical formula:

C21 H23 Br N2 O6 S

InChI:

InChI=1S/C21H23BrN2O6S/c1-23-21(29)24(13-7-3-2-4-8-13)14-9-5-6-12(10-14)18-16(22)17(30-11-15(25)26)19(31-18)20(27)28/h5-6,9-10,13H,2-4,7-8,11H2,1H3,(H,23,29)(H,25,26)(H,27,28)

InChIKey:

PXYOQUGPJYIRGZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=C(NC)N(c1cccc(c1)c2sc(c(OCC(=O)O)c2Br)C(=O)O)C3CCCCC3
OpenEye OEToolkits 1.5.0	CNC(=O)N(c1cccc(c1)c2c(c(c(s2)C(=O)O)OCC(=O)O)Br)C3CCCCC3
CACTVS 3.341	CNC(=O)N(C1CCCCC1)c2cccc(c2)c3sc(C(O)=O)c(OCC(O)=O)c3Br

Name:

4-bromo-3-(carboxymethoxy)-5-{3-[cyclohexyl(methylcarbamoyl)amino]phenyl}thiophene-2-carboxylic acid

ZINC:

ZINC000033969095

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).