BioLiP

PDB

BioLiP

PDB CCD ID:

HTP

Number of entries in BioLiP:

Chemical formula:

C7 H12 N3 O4

InChI:

InChI=1S/C7H11N3O4/c11-2-4-6(13)7(14)5(12)3-1-8-9-10(3)4/h1,4-7,11-14H,2H2/p+1/t4-,5+,6-,7-/m1/s1

InChIKey:

QTNWFPNNMUCBLD-XZBKPIIZSA-O

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1c2[n+]([nH]n1)C(C(C(C2O)O)O)CO
ACDLabs 10.04	OC2c1cnn[n+]1C(C(O)C2O)CO
CACTVS 3.341	OC[CH]1[CH](O)[CH](O)[CH](O)c2cn[nH][n+]12
CACTVS 3.341	OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)c2cn[nH][n+]12
OpenEye OEToolkits 1.5.0	c1c2[n+]([nH]n1)[C@@H]([C@H]([C@@H]([C@H]2O)O)O)CO

Name:

4,5,6-TRIHYDROXY-7-HYDROXYMETHYL-4,5,6,7-TETRAHYDRO-1H-[1,2,3]TRIAZOLO[1,5-A]PYRIDIN-8-YLIUM

ZINC:

ZINC000033821361

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).