BioLiP

PDB

BioLiP

PDB CCD ID:

9L8

Number of entries in BioLiP:

Chemical formula:

C18 H20 N4 O4

InChI:

InChI=1S/C18H20N4O4/c19-13-15(25)14(24)12(8-23)26-16(13)18-20-17(21-22-18)11-6-5-9-3-1-2-4-10(9)7-11/h1-7,12-16,23-25H,8,19H2,(H,20,21,22)/t12-,13-,14-,15-,16-/m1/s1

InChIKey:

IMNCDLXOKIGZHY-OXGONZEZSA-N

SMILES:

Software	SMILES
CACTVS 3.385	N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1c2[nH]nc(n2)c3ccc4ccccc4c3
OpenEye OEToolkits 2.0.6	c1ccc2cc(ccc2c1)c3nc([nH]n3)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)N
CACTVS 3.385	N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1c2[nH]nc(n2)c3ccc4ccccc4c3
OpenEye OEToolkits 2.0.6	c1ccc2cc(ccc2c1)c3nc([nH]n3)C4C(C(C(C(O4)CO)O)O)N

Name:

(2~{R},3~{S},4~{R},5~{R},6~{R})-5-azanyl-2-(hydroxymethyl)-6-(3-naphthalen-2-yl-1~{H}-1,2,4-triazol-5-yl)oxane-3,4-diol

ChEMBL:

CHEMBL4068103

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).