BioLiP

PDB

BioLiP

PDB CCD ID:

SFF

Number of entries in BioLiP:

Chemical formula:

C13 H22 N2 O3 S

InChI:

InChI=1S/C13H22N2O3S/c16-19(17)12-9-5-4-8-11(12)18-13(15-19)14-10-6-2-1-3-7-10/h10-12H,1-9H2,(H,14,15)/t11-,12+/m0/s1

InChIKey:

ZMDVQNCMHSXAPA-NWDGAFQWSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=S2(=O)N=C(OC1C2CCCC1)NC3CCCCC3
OpenEye OEToolkits 1.7.6	C1CCC(CC1)NC2=NS(=O)(=O)C3CCCCC3O2
CACTVS 3.370	O=[S]1(=O)N=C(NC2CCCCC2)O[C@H]3CCCC[C@@H]13
OpenEye OEToolkits 1.7.6	C1CCC(CC1)NC2=NS(=O)(=O)[C@@H]3CCCC[C@@H]3O2
CACTVS 3.370	O=[S]1(=O)N=C(NC2CCCCC2)O[CH]3CCCC[CH]13

Name:

(4aS,8aR)-N-cyclohexyl-4a,5,6,7,8,8a-hexahydro-4,1,2-benzoxathiazin-3-amine 1,1-dioxide

ChEMBL:

CHEMBL2409730

ZINC:

ZINC000096273925

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).