Chemical Components in the PDB

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KVE : Summary

Code

KVE

One-letter code

X

Molecule 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 names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (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

Formal charge

0

Molecular weight

373.423 Da

SMILES

TypeProgramVersionDescriptor
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

IUPAC InChI

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

IUPAC InChI key

NRPWZWOXDUROHO-UYTYNIKBSA-N
KVE

wwPDB Information

Atom count

45 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-06-29

Last modified at

2020-02-14

Status

Released

Obsoleted

Not Assigned