BioLiP

PDB

BioLiP

PDB CCD ID:

4NH

Number of entries in BioLiP:

Chemical formula:

C17 H23 N3 O5 S2

InChI:

InChI=1S/C17H23N3O5S2/c1-17(2)15(16(21)19-22)20(10-12-26-17)27(23,24)14-7-5-13(6-8-14)25-11-4-3-9-18/h5-8,15,22H,9-12,18H2,1-2H3,(H,19,21)/t15-/m0/s1

InChIKey:

AANXPIMDONQTQF-HNNXBMFYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CC1(C(N(CCS1)S(=O)(=O)c2ccc(cc2)OCC#CCN)C(=O)NO)C
CACTVS 3.341	CC1(C)SCCN([C@H]1C(=O)NO)[S](=O)(=O)c2ccc(OCC#CCN)cc2
OpenEye OEToolkits 1.5.0	CC1([C@@H](N(CCS1)S(=O)(=O)c2ccc(cc2)OCC#CCN)C(=O)NO)C
CACTVS 3.341	CC1(C)SCCN([CH]1C(=O)NO)[S](=O)(=O)c2ccc(OCC#CCN)cc2
ACDLabs 10.04	O=S(=O)(N1C(C(=O)NO)C(SCC1)(C)C)c2ccc(OCC#CCN)cc2

Name:

4-({4-[(4-AMINOBUT-2-YNYL)OXY]PHENYL}SULFONYL)-N-HYDROXY-2,2-DIMETHYLTHIOMORPHOLINE-3-CARBOXAMIDE

ChEMBL:

CHEMBL202839

DrugBank:

DB07121

ZINC:

ZINC000016051763

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).