BioLiP

PDB

BioLiP

PDB CCD ID:

A1AFF

Number of entries in BioLiP:

Chemical formula:

C13 H18 N2 O2 S2

InChI:

InChI=1S/C13H18N2O2S2/c16-19(17,13-7-4-10-18-13)15-9-8-12(14-15)11-5-2-1-3-6-11/h1-3,5-6,12-14H,4,7-10H2/t12-,13+/m0/s1

InChIKey:

QQHBJUBVNXKFQI-QWHCGFSZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc(cc1)[C@@H]2CCN(N2)S(=O)(=O)[C@@H]3CCCS3
OpenEye OEToolkits 2.0.7	c1ccc(cc1)C2CCN(N2)S(=O)(=O)C3CCCS3
CACTVS 3.385	O=[S](=O)([CH]1CCCS1)N2CC[CH](N2)c3ccccc3
CACTVS 3.385	O=[S](=O)([C@@H]1CCCS1)N2CC[C@H](N2)c3ccccc3
ACDLabs 12.01	O=S(=O)(N1CCC(N1)c1ccccc1)C1CCCS1

Name:

(3S)-3-phenyl-1-[(2R)-thiolane-2-sulfonyl]pyrazolidine

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).