BioLiP

PDB

BioLiP

PDB CCD ID:

CKZ

Number of entries in BioLiP:

Chemical formula:

C21 H21 N3 O5

InChI:

InChI=1S/C21H21N3O5/c25-9-15-16(26)17(27)18(28)19(29-15)21-22-20(23-24-21)11-5-6-14-12(8-11)7-10-3-1-2-4-13(10)14/h1-6,8,15-19,25-28H,7,9H2,(H,22,23,24)/t15-,16-,17+,18-,19-/m1/s1

InChIKey:

TZDHXEVIRUMISB-UJWQCDCRSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1ccc-2c(c1)Cc3c2ccc(c3)c4[nH]c(nn4)C5C(C(C(C(O5)CO)O)O)O
CACTVS 3.385	OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)c2[nH]c(nn2)c3ccc4c(Cc5ccccc45)c3
CACTVS 3.385	OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2[nH]c(nn2)c3ccc4c(Cc5ccccc45)c3
OpenEye OEToolkits 2.0.6	c1ccc-2c(c1)Cc3c2ccc(c3)c4[nH]c(nn4)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O

Name:

(2~{S},3~{R},4~{R},5~{S},6~{R})-2-[5-(9~{H}-fluoren-2-yl)-4~{H}-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,4,5-triol

ChEMBL:

CHEMBL4169281

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).