BioLiP

PDB

BioLiP

PDB CCD ID:

TWX

Number of entries in BioLiP:

Chemical formula:

C13 H17 N5 O2

InChI:

InChI=1S/C13H17N5O2/c14-9-1-3-11(4-2-9)20-8-10-7-18(17-16-10)12-5-15-6-13(12)19/h1-4,7,12-13,15,19H,5-6,8,14H2/t12-,13-/m1/s1

InChIKey:

WHSXTRCFXOPSRO-CHWSQXEVSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(ccc1N)OCc2cn(nn2)[C@@H]3CNC[C@H]3O
CACTVS 3.385	Nc1ccc(OCc2cn(nn2)[C@@H]3CNC[C@H]3O)cc1
OpenEye OEToolkits 2.0.7	c1cc(ccc1N)OCc2cn(nn2)C3CNCC3O
CACTVS 3.385	Nc1ccc(OCc2cn(nn2)[CH]3CNC[CH]3O)cc1

Name:

(3~{R},4~{R})-4-[4-[(4-azanylphenoxy)methyl]-1,2,3-triazol-1-yl]pyrrolidin-3-ol

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).