BioLiP

PDB

BioLiP

PDB CCD ID:

P7T

Number of entries in BioLiP:

Chemical formula:

C13 H17 N O4 S

InChI:

InChI=1S/C13H17NO4S/c1-10-7-14(8-11(2)18-10)19(16,17)13-5-3-12(9-15)4-6-13/h3-6,9-11H,7-8H2,1-2H3/t10-,11+

InChIKey:

GZGHFFPTXVUCPP-PHIMTYICSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[CH]1CN(C[CH](C)O1)[S](=O)(=O)c2ccc(C=O)cc2
OpenEye OEToolkits 2.0.7	C[C@@H]1CN(C[C@@H](O1)C)S(=O)(=O)c2ccc(cc2)C=O
OpenEye OEToolkits 2.0.7	CC1CN(CC(O1)C)S(=O)(=O)c2ccc(cc2)C=O
CACTVS 3.385	C[C@H]1CN(C[C@@H](C)O1)[S](=O)(=O)c2ccc(C=O)cc2

Name:

4-[(2~{R},6~{S})-2,6-dimethylmorpholin-4-yl]sulfonylbenzaldehyde

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).