BioLiP

PDB

BioLiP

PDB CCD ID:

KZ5

Number of entries in BioLiP:

Chemical formula:

C8 H13 N3 O5 S

InChI:

InChI=1S/C8H13N3O5S/c1-11(2)6(7(12)13)3-5-4-9-8(10-5)17(14,15)16/h4,6H,3H2,1-2H3,(H,9,10)(H,12,13)(H,14,15,16)/t6-/m0/s1

InChIKey:

OQJDKDQHBPCLDD-LURJTMIESA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN(C)[C@@H](Cc1c[nH]c(n1)[S](O)(=O)=O)C(O)=O
OpenEye OEToolkits 2.0.7	CN(C)[C@@H](Cc1c[nH]c(n1)S(=O)(=O)O)C(=O)O
CACTVS 3.385	CN(C)[CH](Cc1c[nH]c(n1)[S](O)(=O)=O)C(O)=O
OpenEye OEToolkits 2.0.7	CN(C)C(Cc1c[nH]c(n1)S(=O)(=O)O)C(=O)O

Name:

(2~{S})-2-(dimethylamino)-3-(2-sulfo-1~{H}-imidazol-4-yl)propanoic acid

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).