BioLiP

PDB

BioLiP

PDB CCD ID:

024

Number of entries in BioLiP:

Chemical formula:

C19 H20 Br N O5 S

InChI:

InChI=1S/C19H20BrNO5S/c20-15-16(26-10-14(22)23)18(19(24)25)27-17(15)11-5-4-8-13(9-11)21-12-6-2-1-3-7-12/h4-5,8-9,12,21H,1-3,6-7,10H2,(H,22,23)(H,24,25)

InChIKey:

RXDVFLTWXCTCEX-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	OC(=O)COc1c(Br)c(sc1C(O)=O)c2cccc(NC3CCCCC3)c2
OpenEye OEToolkits 1.5.0	c1cc(cc(c1)NC2CCCCC2)c3c(c(c(s3)C(=O)O)OCC(=O)O)Br
ACDLabs 10.04	O=C(O)c3sc(c1cc(ccc1)NC2CCCCC2)c(Br)c3OCC(=O)O

Name:

4-BROMO-3-(CARBOXYMETHOXY)-5-[3-(CYCLOHEXYLAMINO)PHENYL]THIOPHENE-2-CARBOXYLIC ACID

ChEMBL:

CHEMBL243940

DrugBank:

DB06829

ZINC:

ZINC000016052432

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).