BioLiP

PDB

BioLiP

PDB CCD ID:

TVI

Number of entries in BioLiP:

Chemical formula:

C12 H14 Br N5 O2

InChI:

InChI=1S/C12H14BrN5O2/c13-8-1-10(3-14-2-8)20-7-9-6-18(17-16-9)11-4-15-5-12(11)19/h1-3,6,11-12,15,19H,4-5,7H2/t11-,12-/m1/s1

InChIKey:

GZDISGCMSVDHKR-VXGBXAGGSA-N

SMILES:

Software	SMILES
CACTVS 3.385	O[CH]1CNC[CH]1n2cc(COc3cncc(Br)c3)nn2
CACTVS 3.385	O[C@@H]1CNC[C@H]1n2cc(COc3cncc(Br)c3)nn2
OpenEye OEToolkits 2.0.7	c1c(cncc1Br)OCc2cn(nn2)[C@@H]3CNC[C@H]3O
OpenEye OEToolkits 2.0.7	c1c(cncc1Br)OCc2cn(nn2)C3CNCC3O

Name:

(3~{R},4~{R})-4-[4-[(5-bromanylpyridin-3-yl)oxymethyl]-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).