BioLiP

PDB

BioLiP

PDB CCD ID:

OXB

Number of entries in BioLiP:

Chemical formula:

C16 H26 N2 O3 S

InChI:

InChI=1S/C16H26N2O3S/c1-12-5-6-13(2)15(9-12)16-10-18(14(3)11-21-16)7-4-8-22(17,19)20/h5-6,9,14,16H,4,7-8,10-11H2,1-3H3,(H2,17,19,20)/t14-,16-/m0/s1

InChIKey:

RPZOSPHGNMRGDR-HOCLYGCPSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1ccc(c(c1)C2CN(C(CO2)C)CCCS(=O)(=O)N)C
OpenEye OEToolkits 2.0.7	Cc1ccc(c(c1)[C@@H]2CN([C@H](CO2)C)CCCS(=O)(=O)N)C
CACTVS 3.385	C[C@H]1CO[C@@H](CN1CCC[S](N)(=O)=O)c2cc(C)ccc2C
CACTVS 3.385	C[CH]1CO[CH](CN1CCC[S](N)(=O)=O)c2cc(C)ccc2C

Name:

3-[(2~{R},5~{S})-2-(2,5-dimethylphenyl)-5-methyl-morpholin-4-yl]propane-1-sulfonamide

ZINC:

ZINC000107064426

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).