BioLiP

PDB

BioLiP

PDB CCD ID:

KV5

Number of entries in BioLiP:

Chemical formula:

C19 H20 N2 O5

InChI:

InChI=1S/C19H20N2O5/c22-9-14-15(23)16(24)17(25)18(26-14)13-8-20-19(21-13)12-6-5-10-3-1-2-4-11(10)7-12/h1-8,14-18,22-25H,9H2,(H,20,21)/t14-,15-,16+,17-,18+/m1/s1

InChIKey:

VRUXFQSZTNCMBM-SFFUCWETSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc2cc(ccc2c1)c3[nH]cc(n3)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
OpenEye OEToolkits 2.0.7	c1ccc2cc(ccc2c1)c3[nH]cc(n3)C4C(C(C(C(O4)CO)O)O)O
CACTVS 3.385	OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2c[nH]c(n2)c3ccc4ccccc4c3
CACTVS 3.385	OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)c2c[nH]c(n2)c3ccc4ccccc4c3

Name:

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

ChEMBL:

CHEMBL4646575

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).