BioLiP

PDB

BioLiP

PDB CCD ID:

S0S

Number of entries in BioLiP:

Chemical formula:

C10 H14 N2 O3 S

InChI:

InChI=1S/C10H14N2O3S/c13-10-7-16(14,15)6-9(10)12-5-8-2-1-3-11-4-8/h1-4,9-10,12-13H,5-7H2/t9-,10-/m0/s1

InChIKey:

HNCRLYXMUJVCNN-UWVGGRQHSA-N

SMILES:

Software	SMILES
CACTVS 3.385	O[CH]1C[S](=O)(=O)C[CH]1NCc2cccnc2
OpenEye OEToolkits 2.0.6	c1cc(cnc1)CNC2CS(=O)(=O)CC2O
OpenEye OEToolkits 2.0.6	c1cc(cnc1)CN[C@H]2CS(=O)(=O)C[C@@H]2O
CACTVS 3.385	O[C@H]1C[S](=O)(=O)C[C@@H]1NCc2cccnc2

Name:

(3~{R},4~{R})-1,1-bis(oxidanylidene)-4-(pyridin-3-ylmethylamino)thiolan-3-ol

ZINC:

ZINC000000967126

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).