BioLiP

PDB

BioLiP

PDB CCD ID:

F4T

Number of entries in BioLiP:

Chemical formula:

C21 H26 N2 O5 S

InChI:

InChI=1S/C21H26N2O5S/c1-27-17-8-10-18(11-9-17)29(25,26)22-19-15-16(21(24)28-2)7-12-20(19)23-13-5-3-4-6-14-23/h7-12,15,22H,3-6,13-14H2,1-2H3

InChIKey:

KUHNIQWJBKIEFH-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COC(=O)c1ccc(N2CCCCCC2)c(N[S](=O)(=O)c3ccc(OC)cc3)c1
OpenEye OEToolkits 2.0.6	COc1ccc(cc1)S(=O)(=O)Nc2cc(ccc2N3CCCCCC3)C(=O)OC

Name:

methyl 4-(azepan-1-yl)-3-[(4-methoxyphenyl)sulfonylamino]benzoate

ChEMBL:

CHEMBL4249054

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).