BioLiP

PDB

BioLiP

PDB CCD ID:

4B3

Number of entries in BioLiP:

Chemical formula:

C23 H28 Br N O5 S

InChI:

InChI=1S/C23H28BrNO5S/c1-22(2)9-15(10-23(3,4)12-22)25-14-7-5-6-13(8-14)19-17(24)18(30-11-16(26)27)20(31-19)21(28)29/h5-8,15,25H,9-12H2,1-4H3,(H,26,27)(H,28,29)

InChIKey:

OSQARHVGUZHHGT-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	CC1(C)CC(CC(C)(C)C1)Nc2cccc(c2)c3sc(C(O)=O)c(OCC(O)=O)c3Br
ACDLabs 10.04	O=C(O)c3sc(c1cc(ccc1)NC2CC(C)(C)CC(C)(C)C2)c(Br)c3OCC(=O)O
OpenEye OEToolkits 1.5.0	CC1(CC(CC(C1)(C)C)Nc2cccc(c2)c3c(c(c(s3)C(=O)O)OCC(=O)O)Br)C

Name:

4-BROMO-3-(CARBOXYMETHOXY)-5-{3-[(3,3,5,5-TETRAMETHYLCYCLOHEXYL)AMINO]PHENYL}THIOPHENE-2-CARBOXYLIC ACID

ChEMBL:

CHEMBL243942

ZINC:

ZINC000016052430

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).