BioLiP

PDB

BioLiP

PDB CCD ID:

WTO

Number of entries in BioLiP:

Chemical formula:

C15 H20 N2 O5 S

InChI:

InChI=1S/C15H20N2O5S/c1-3-14(18)16-11-6-8-12(9-7-11)23(20,21)17-10-4-5-13(17)15(19)22-2/h6-9,13H,3-5,10H2,1-2H3,(H,16,18)/t13-/m0/s1

InChIKey:

XUWWNCVLMRGMIO-ZDUSSCGKSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCC(=O)Nc1ccc(cc1)S(=O)(=O)N2CCC[C@H]2C(=O)OC
OpenEye OEToolkits 2.0.7	CCC(=O)Nc1ccc(cc1)S(=O)(=O)N2CCCC2C(=O)OC
CACTVS 3.385	CCC(=O)Nc1ccc(cc1)[S](=O)(=O)N2CCC[CH]2C(=O)OC
CACTVS 3.385	CCC(=O)Nc1ccc(cc1)[S](=O)(=O)N2CCC[C@H]2C(=O)OC

Name:

methyl (2~{S})-1-[4-(propanoylamino)phenyl]sulfonylpyrrolidine-2-carboxylate

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).