BioLiP

PDB

BioLiP

PDB CCD ID:

A1A30

Number of entries in BioLiP:

Chemical formula:

C7 H13 N O4 S

InChI:

InChI=1S/C7H13NO4S/c1-13(11,12)8-4-2-3-6(5-8)7(9)10/h6H,2-5H2,1H3,(H,9,10)/t6-/m0/s1

InChIKey:

JYNPFTCJJVIWTD-LURJTMIESA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[S](=O)(=O)N1CCC[C@@H](C1)C(O)=O
ACDLabs 14.52	O=S(C)(=O)N1CCCC(C1)C(=O)O
OpenEye OEToolkits 3.1.0.0	CS(=O)(=O)N1CCCC(C1)C(=O)O
OpenEye OEToolkits 3.1.0.0	CS(=O)(=O)N1CCC[C@@H](C1)C(=O)O
CACTVS 3.385	C[S](=O)(=O)N1CCC[CH](C1)C(O)=O

Name:

(3S)-1-(methanesulfonyl)piperidine-3-carboxylic acid

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).