BioLiP

PDB

BioLiP

PDB CCD ID:

9LB

Number of entries in BioLiP:

Chemical formula:

C14 H18 N4 O4

InChI:

InChI=1S/C14H18N4O4/c15-9-11(21)10(20)8(6-19)22-12(9)14-16-13(17-18-14)7-4-2-1-3-5-7/h1-5,8-12,19-21H,6,15H2,(H,16,17,18)/t8-,9-,10-,11-,12-/m1/s1

InChIKey:

RPVORBKHTZKTGY-LZQZFOIKSA-N

SMILES:

Software	SMILES
CACTVS 3.385	N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1c2[nH]c(nn2)c3ccccc3
OpenEye OEToolkits 2.0.6	c1ccc(cc1)c2[nH]c(nn2)C3C(C(C(C(O3)CO)O)O)N
OpenEye OEToolkits 2.0.6	c1ccc(cc1)c2[nH]c(nn2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)N
CACTVS 3.385	N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1c2[nH]c(nn2)c3ccccc3

Name:

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

ChEMBL:

CHEMBL4087784

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).