BioLiP

PDB

BioLiP

PDB CCD ID:

MM3

Number of entries in BioLiP:

Chemical formula:

C15 H22 N2 O5 S2

InChI:

InChI=1S/C15H22N2O5S2/c1-15(2)13(14(18)16-19)17(9-4-10-23-15)24(20,21)12-7-5-11(22-3)6-8-12/h5-8,13,19H,4,9-10H2,1-3H3,(H,16,18)/t13-/m1/s1

InChIKey:

CYYCSKFJEOSZTF-CYBMUJFWSA-N

SMILES:

Software	SMILES
CACTVS 3.341	COc1ccc(cc1)[S](=O)(=O)N2CCCSC(C)(C)[C@H]2C(=O)NO
OpenEye OEToolkits 1.5.0	CC1(C(N(CCCS1)S(=O)(=O)c2ccc(cc2)OC)C(=O)NO)C
ACDLabs 10.04	O=S(=O)(N1C(C(=O)NO)C(SCCC1)(C)C)c2ccc(OC)cc2
OpenEye OEToolkits 1.5.0	CC1([C@H]([N@@](CCCS1)S(=O)(=O)c2ccc(cc2)OC)C(=O)NO)C
CACTVS 3.341	COc1ccc(cc1)[S](=O)(=O)N2CCCSC(C)(C)[CH]2C(=O)NO

Name:

N-HYDROXY-4-[(4-METHOXYLPHENYL)SULFONYL]-2,2-DIMETHYL-HEXAHYDRO-1,4-THIAZEPINE-3(S)-CARBOXAMIDE

ChEMBL:

CHEMBL1234370

DrugBank:

DB02350

ZINC:

ZINC000001488165

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).