BioLiP

PDB

BioLiP

PDB CCD ID:

QS8

Number of entries in BioLiP:

Chemical formula:

C6 H11 F N2 O5 S

InChI:

InChI=1S/C6H11FN2O5S/c7-6-2-1-5(3-9(6)4-10)8-14-15(11,12)13/h4-6,8H,1-3H2,(H,11,12,13)/t5-,6+/m1/s1

InChIKey:

NHFNUMMVPZGHRV-RITPCOANSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C1CC(N(CC1NOS(=O)(=O)O)C=O)F
CACTVS 3.385	O[S](=O)(=O)ON[C@@H]1CC[C@@H](F)N(C1)C=O
CACTVS 3.385	O[S](=O)(=O)ON[CH]1CC[CH](F)N(C1)C=O
OpenEye OEToolkits 2.0.7	C1C[C@H](N(C[C@@H]1NOS(=O)(=O)O)C=O)F

Name:

[[(3~{R},6~{R})-6-fluoranyl-1-methanoyl-piperidin-3-yl]amino] hydrogen sulfate

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).