BioLiP

PDB

BioLiP

PDB CCD ID:

JXA

Number of entries in BioLiP:

Chemical formula:

C13 H14 Cl2 N4 O2

InChI:

InChI=1S/C13H14Cl2N4O2/c14-8-1-7(2-9(15)3-8)10-5-19(18-17-10)6-11-13(21)12(20)4-16-11/h1-3,5,11-13,16,20-21H,4,6H2/t11-,12-,13+/m1/s1

InChIKey:

QVWPLFTVMWIDFF-UPJWGTAASA-N

SMILES:

Software	SMILES
CACTVS 3.385	O[CH]1CN[CH](Cn2cc(nn2)c3cc(Cl)cc(Cl)c3)[CH]1O
CACTVS 3.385	O[C@@H]1CN[C@H](Cn2cc(nn2)c3cc(Cl)cc(Cl)c3)[C@@H]1O
OpenEye OEToolkits 2.0.6	c1c(cc(cc1Cl)Cl)c2cn(nn2)CC3C(C(CN3)O)O
ACDLabs 12.01	C1(C(CNC1Cn3cc(c2cc(cc(Cl)c2)Cl)nn3)O)O
OpenEye OEToolkits 2.0.6	c1c(cc(cc1Cl)Cl)c2cn(nn2)C[C@@H]3[C@@H]([C@@H](CN3)O)O

Name:

(2R,3S,4R)-2-{[4-(3,5-dichlorophenyl)-1H-1,2,3-triazol-1-yl]methyl}pyrrolidine-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).