BioLiP

PDB

BioLiP

PDB CCD ID:

I87

Number of entries in BioLiP:

Chemical formula:

C9 H20 N2 O3 S

InChI:

InChI=1S/C9H20N2O3S/c1-8(2)10(4)15(12,13)11-5-6-14-9(3)7-11/h8-9H,5-7H2,1-4H3/t9-/m0/s1

InChIKey:

XYVINBFQYYSZBX-VIFPVBQESA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)N(C)[S](=O)(=O)N1CCO[CH](C)C1
ACDLabs 12.01 OpenEye OEToolkits 2.0.7	CC1CN(CCO1)S(=O)(=O)N(C)C(C)C
OpenEye OEToolkits 2.0.7	C[C@H]1CN(CCO1)S(=O)(=O)N(C)C(C)C
CACTVS 3.385	CC(C)N(C)[S](=O)(=O)N1CCO[C@@H](C)C1

Name:

(2S)-N,2-dimethyl-N-(propan-2-yl)morpholine-4-sulfonamide

ChEMBL:

CHEMBL5014033

ZINC:

ZINC000040105633

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).