BioLiP

PDB

BioLiP

PDB CCD ID:

HS8

Number of entries in BioLiP:

Chemical formula:

C6 H10 N3 O5 S

InChI:

InChI=1S/C6H9N3O5S/c7-5(6(10)11)1-4-2-9(3-8-4)15(12,13)14/h2-3,5H,1,7H2,(H,10,11)(H,12,13,14)/p+1/t5-/m0/s1

InChIKey:

ZAZULAQGGKFKSM-YFKPBYRVSA-O

SMILES:

Software	SMILES
CACTVS 3.341	N[C@@H](Cc1cn(c[nH+]1)[S](O)(=O)=O)C(O)=O
OpenEye OEToolkits 1.5.0	c1c([nH+]cn1S(=O)(=O)O)C[C@@H](C(=O)O)N
OpenEye OEToolkits 1.5.0	c1c([nH+]cn1S(=O)(=O)O)CC(C(=O)O)N
ACDLabs 10.04	O=S(=O)(O)n1cc([nH+]c1)CC(C(=O)O)N
CACTVS 3.341	N[CH](Cc1cn(c[nH+]1)[S](O)(=O)=O)C(O)=O

Name:

3-(1-sulfo-1H-imidazol-3-ium-4-yl)-L-alanine

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).