KVE

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

Created:	2019-06-29
Last modified:	2020-02-19

Find Related PDB Entry
1 entries where KVE is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	45
Chiral Atom Count	5
Bond Count	48
Aromatic Bond Count	16

2D diagram of KVE

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	(2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-(4-naphthalen-2-yl-1,3-thiazol-2-yl)oxane-3,4,5-triol
Systematic Name (OpenEye OEToolkits)	(2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-(4-naphthalen-2-yl-1,3-thiazol-2-yl)oxane-3,4,5-triol
Formula	C₁₉ H₁₉ N O₅ S
Molecular Weight	373.423
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)c2scc(n2)c3ccc4ccccc4c3
SMILES	OpenEye OEToolkits	2.0.7	c1ccc2cc(ccc2c1)c3csc(n3)C4C(C(C(C(O4)CO)O)O)O
Canonical SMILES	CACTVS	3.385	OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2scc(n2)c3ccc4ccccc4c3
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1ccc2cc(ccc2c1)c3csc(n3)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
InChI	InChI	1.03	InChI=1S/C19H19NO5S/c21-8-14-15(22)16(23)17(24)18(25-14)19-20-13(9-26-19)12-6-5-10-3-1-2-4-11(10)7-12/h1-7,9,14-18,21-24H,8H2/t14-,15-,16+,17-,18-/m1/s1
InChIKey	InChI	1.03	NRPWZWOXDUROHO-UYTYNIKBSA-N

Related Resource References

Resource Name	Reference
PubChem	127028144
ChEMBL	CHEMBL3770888

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.