BioLiP

PDB

BioLiP

PDB CCD ID:

NHV

Number of entries in BioLiP:

Chemical formula:

C15 H20 N3 O4

InChI:

InChI=1S/C15H19N3O4/c19-8-11-12(20)13(21)14(22)15-17-10(7-18(11)15)6-16-9-4-2-1-3-5-9/h1-5,7,11-14,16,19-22H,6,8H2/p+1/t11-,12-,13+,14+/m1/s1

InChIKey:

ADKWVGPRAQKVKB-MQYQWHSLSA-O

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1ccc(cc1)NCc2c[n+]3c([nH]2)C(C(C(C3CO)O)O)O
ACDLabs 10.04	OCC2[n+]1cc(nc1C(O)C(O)C2O)CNc3ccccc3
OpenEye OEToolkits 1.5.0	c1ccc(cc1)NCc2c[n+]3c([nH]2)[C@H]([C@H]([C@@H]([C@H]3CO)O)O)O
CACTVS 3.341	OC[CH]1[CH](O)[CH](O)[CH](O)c2[nH]c(CNc3ccccc3)c[n+]12
CACTVS 3.341	OC[C@@H]1[C@@H](O)[C@H](O)[C@H](O)c2[nH]c(CNc3ccccc3)c[n+]12

Name:

(5R,6R,7S,8R)-6,7,8-trihydroxy-5-(hydroxymethyl)-2-[(phenylamino)methyl]-5,6,7,8-tetrahydro-1H-imidazo[1,2-a]pyridin-4-ium

ZINC:

ZINC000103551008

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).