BioLiP

PDB

BioLiP

PDB CCD ID:

Q0G

Number of entries in BioLiP:

Chemical formula:

C25 H27 N3 O4 S2

InChI:

InChI=1S/C25H27N3O4S2/c29-25(30)23-19-22(33-18-13-20-7-3-1-4-8-20)11-12-24(23)26-34(31,32)28-16-14-27(15-17-28)21-9-5-2-6-10-21/h1-12,19,26H,13-18H2,(H,29,30)

InChIKey:

DTSFWGSGVLNQNG-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc(cc1)CCSc2ccc(c(c2)C(=O)O)NS(=O)(=O)N3CCN(CC3)c4ccccc4
ACDLabs 12.01	C2CN(c1ccccc1)CCN2S(=O)(=O)Nc4ccc(SCCc3ccccc3)cc4C(=O)O
CACTVS 3.385	OC(=O)c1cc(SCCc2ccccc2)ccc1N[S](=O)(=O)N3CCN(CC3)c4ccccc4

Name:

5-[(2-phenylethyl)sulfanyl]-2-{[(4-phenylpiperazin-1-yl)sulfonyl]amino}benzoic acid

ChEMBL:

CHEMBL4475729

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).