BioLiP

PDB

BioLiP

PDB CCD ID:

U6X

Number of entries in BioLiP:

Chemical formula:

C15 H23 N3 O4 S

InChI:

InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21)/t11-/m0/s1

InChIKey:

BGRJTUBHPOOWDU-NSHDSACASA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCN1CCCC1CNC(=O)c2cc(ccc2OC)S(=O)(=O)N
CACTVS 3.385	CCN1CCC[CH]1CNC(=O)c2cc(ccc2OC)[S](N)(=O)=O
OpenEye OEToolkits 2.0.7	CCN1CCC[C@H]1CNC(=O)c2cc(ccc2OC)S(=O)(=O)N
CACTVS 3.385	CCN1CCC[C@H]1CNC(=O)c2cc(ccc2OC)[S](N)(=O)=O

Name:

Levosulpiride;
~{N}-[[(2~{S})-1-ethylpyrrolidin-2-yl]methyl]-2-methoxy-5-sulfamoyl-benzamide

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).