BioLiP

PDB

BioLiP

PDB CCD ID:

CNK

Number of entries in BioLiP:

Chemical formula:

C18 H19 N3 O5

InChI:

InChI=1S/C18H19N3O5/c22-8-12-13(23)14(24)15(25)16(26-12)18-19-17(20-21-18)11-7-3-5-9-4-1-2-6-10(9)11/h1-7,12-16,22-25H,8H2,(H,19,20,21)/t12-,13-,14+,15-,16-/m1/s1

InChIKey:

UGWCMNZLMGJTJS-IBEHDNSVSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1ccc2c(c1)cccc2c3[nH]c(nn3)C4C(C(C(C(O4)CO)O)O)O
CACTVS 3.385	OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2[nH]c(nn2)c3cccc4ccccc34
CACTVS 3.385	OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)c2[nH]c(nn2)c3cccc4ccccc34
OpenEye OEToolkits 2.0.6	c1ccc2c(c1)cccc2c3[nH]c(nn3)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O

Name:

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

ChEMBL:

CHEMBL4164542

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).