BioLiP

PDB

BioLiP

PDB CCD ID:

RLS

Number of entries in BioLiP:

Chemical formula:

C16 H22 N2 O3 S

InChI:

InChI=1S/C16H22N2O3S/c1-17-12-14(11-16(17)19)13-5-7-15(8-6-13)22(20,21)18-9-3-2-4-10-18/h5-8,14H,2-4,9-12H2,1H3/t14-/m0/s1

InChIKey:

FJZVEOQSYSYUQK-AWEZNQCLSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN1C[C@H](CC1=O)c2ccc(cc2)[S](=O)(=O)N3CCCCC3
OpenEye OEToolkits 2.0.7	CN1C[C@H](CC1=O)c2ccc(cc2)S(=O)(=O)N3CCCCC3
ACDLabs 12.01	CN1C(CC(C1)c2ccc(cc2)S(N3CCCCC3)(=O)=O)=O
CACTVS 3.385	CN1C[CH](CC1=O)c2ccc(cc2)[S](=O)(=O)N3CCCCC3
OpenEye OEToolkits 2.0.7	CN1CC(CC1=O)c2ccc(cc2)S(=O)(=O)N3CCCCC3

Name:

(4R)-1-methyl-4-{4-[(piperidin-1-yl)sulfonyl]phenyl}pyrrolidin-2-one

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).