BioLiP

PDB

BioLiP

PDB CCD ID:

910

Number of entries in BioLiP:

Chemical formula:

C20 H16 Br N O5 S

InChI:

InChI=1S/C20H16BrNO5S/c21-16-17(27-11-15(23)24)19(20(25)26)28-18(16)13-7-4-8-14(9-13)22-10-12-5-2-1-3-6-12/h1-9,22H,10-11H2,(H,23,24)(H,25,26)

InChIKey:

XEQPGVUGYAUMSA-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=C(O)c3sc(c1cc(ccc1)NCc2ccccc2)c(Br)c3OCC(=O)O
OpenEye OEToolkits 1.5.0	c1ccc(cc1)CNc2cccc(c2)c3c(c(c(s3)C(=O)O)OCC(=O)O)Br
CACTVS 3.341	OC(=O)COc1c(Br)c(sc1C(O)=O)c2cccc(NCc3ccccc3)c2

Name:

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

ChEMBL:

CHEMBL243731

DrugBank:

DB07289

ZINC:

ZINC000016052431

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).