BioLiP

PDB

BioLiP

PDB CCD ID:

PGI

Number of entries in BioLiP:

Chemical formula:

C16 H21 N2 O4

InChI:

InChI=1S/C16H20N2O4/c19-9-12-13(20)14(21)15(22)16-17-11(8-18(12)16)7-6-10-4-2-1-3-5-10/h1-5,8,12-15,19-22H,6-7,9H2/p+1/t12-,13-,14+,15-/m1/s1

InChIKey:

MLRMIFDEZCZOAE-APIJFGDWSA-O

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1ccc(cc1)CCc2c[n+]3c([nH]2)C(C(C(C3CO)O)O)O
CACTVS 3.341	OC[CH]1[CH](O)[CH](O)[CH](O)c2[nH]c(CCc3ccccc3)c[n+]12
OpenEye OEToolkits 1.5.0	c1ccc(cc1)CCc2c[n+]3c([nH]2)[C@@H]([C@H]([C@@H]([C@H]3CO)O)O)O
CACTVS 3.341	OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)c2[nH]c(CCc3ccccc3)c[n+]12
ACDLabs 10.04	OCC2[n+]1cc(nc1C(O)C(O)C2O)CCc3ccccc3

Name:

(5R,6R,7S,8S)-5-(HYDROXYMETHYL)-2-(2-PHENYLETHYL)-1,5,6,7,8,8A-HEXAHYDROIMIDAZO[1,2-A]PYRIDINE-6,7,8-TRIOL

ZINC:

ZINC000103553232

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).