BioLiP

PDB

BioLiP

PDB CCD ID:

9L2

Number of entries in BioLiP:

Chemical formula:

C15 H19 N3 O4

InChI:

InChI=1S/C15H19N3O4/c16-11-13(21)12(20)10(7-19)22-14(11)15-17-6-9(18-15)8-4-2-1-3-5-8/h1-6,10-14,19-21H,7,16H2,(H,17,18)/t10-,11-,12-,13-,14-/m1/s1

InChIKey:

XNWVPLWFFIGCKG-DHGKCCLASA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1ccc(cc1)c2c[nH]c(n2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)N
CACTVS 3.385	N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1c2[nH]cc(n2)c3ccccc3
CACTVS 3.385	N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1c2[nH]cc(n2)c3ccccc3
OpenEye OEToolkits 2.0.6	c1ccc(cc1)c2c[nH]c(n2)C3C(C(C(C(O3)CO)O)O)N

Name:

(2~{R},3~{S},4~{R},5~{R},6~{R})-5-azanyl-2-(hydroxymethyl)-6-(4-phenyl-1~{H}-imidazol-2-yl)oxane-3,4-diol

ChEMBL:

CHEMBL4095486

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).