BioLiP

PDB

BioLiP

PDB CCD ID:

A1IIW

Number of entries in BioLiP:

Chemical formula:

C14 H23 Cl N6 O5

InChI:

InChI=1S/C14H23ClN6O5/c15-1-4-25-13-10(12(24)11(23)9(7-22)26-13)21-6-8(19-20-21)5-18-14-16-2-3-17-14/h6,9-13,22-24H,1-5,7H2,(H2,16,17,18)/t9-,10+,11-,12-,13+/m1/s1

InChIKey:

SUTPIBBHKSRFDY-MLGHIDQZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1c(nnn1C2C(C(C(OC2OCCCl)CO)O)O)CN=C3NCCN3
CACTVS 3.385	OC[CH]1O[CH](OCCCl)[CH]([CH](O)[CH]1O)n2cc(CN=C3NCCN3)nn2
CACTVS 3.385	OC[C@H]1O[C@H](OCCCl)[C@H]([C@@H](O)[C@@H]1O)n2cc(CN=C3NCCN3)nn2
OpenEye OEToolkits 2.0.7	c1c(nnn1[C@H]2[C@H]([C@@H]([C@H](O[C@@H]2OCCCl)CO)O)O)CN=C3NCCN3

Name:

(2~{R},3~{S},4~{R},5~{S},6~{S})-6-(2-chloroethyloxy)-2-(hydroxymethyl)-5-[4-[(imidazolidin-2-ylideneamino)methyl]-1,2,3-triazol-1-yl]oxane-3,4-diol

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).