BioLiP

PDB

BioLiP

PDB CCD ID:

A1IBE

Number of entries in BioLiP:

Chemical formula:

C9 H13 F N2 O3 S

InChI:

InChI=1S/C9H13FN2O3S/c10-8-3-1-2-4-9(8)16(14,15)12-6-7(13)5-11/h1-4,7,12-13H,5-6,11H2/t7-/m0/s1

InChIKey:

XRJZVFBXOJFVLU-ZETCQYMHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc(c(c1)F)S(=O)(=O)NCC(CN)O
OpenEye OEToolkits 2.0.7	c1ccc(c(c1)F)S(=O)(=O)NC[C@H](CN)O
CACTVS 3.385	NC[C@H](O)CN[S](=O)(=O)c1ccccc1F
CACTVS 3.385	NC[CH](O)CN[S](=O)(=O)c1ccccc1F

Name:

~{N}-[(2~{S})-3-azanyl-2-oxidanyl-propyl]-2-fluoranyl-benzenesulfonamide

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).