BioLiP

PDB

BioLiP

PDB CCD ID:

YEK

Number of entries in BioLiP:

Chemical formula:

C8 H15 N O4 S

InChI:

InChI=1S/C8H15NO4S/c1-8(7(10)13-2)5-4-6-9(8)14(3,11)12/h4-6H2,1-3H3/t8-/m1/s1

InChIKey:

APDJGJFQSBOQHM-MRVPVSSYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COC(=O)[C@@]1(C)CCCN1[S](C)(=O)=O
OpenEye OEToolkits 2.0.7	CC1(CCCN1S(=O)(=O)C)C(=O)OC
OpenEye OEToolkits 2.0.7	C[C@@]1(CCCN1S(=O)(=O)C)C(=O)OC
CACTVS 3.385	COC(=O)[C]1(C)CCCN1[S](C)(=O)=O
ACDLabs 12.01	O=S(C)(=O)N1CCCC1(C)C(=O)OC

Name:

methyl 1-(methanesulfonyl)-2-methyl-D-prolinate

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).