Chemical Components in the PDB

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CNK : Summary

Code

CNK

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (2~{R},3~{S},4~{R},5~{R},6~{S})-2-(hydroxymethyl)-6-(5-naphthalen-1-yl-4~{H}-1,2,4-triazol-3-yl)oxane-3,4,5-triol

Formula

C18 H19 N3 O5

Formal charge

0

Molecular weight

357.361 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)c2[nH]c(nn2)c3cccc4ccccc34
SMILES OpenEye OEToolkits 2.0.6 c1ccc2c(c1)cccc2c3[nH]c(nn3)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)c2[nH]c(nn2)c3cccc4ccccc34
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc2c(c1)cccc2c3[nH]c(nn3)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O

IUPAC InChI

InChI=1S/C18H19N3O5/c22-8-12-13(23)14(24)15(25)16(26-12)18-19-17(20-21-18)11-7-3-5-9-4-1-2-6-10(9)11/h1-7,12-16,22-25H,8H2,(H,19,20,21)/t12-,13-,14+,15-,16-/m1/s1

IUPAC InChI key

UGWCMNZLMGJTJS-IBEHDNSVSA-N
CNK

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

2017-11-28

Last modified at

2018-02-23

Status

Released

Obsoleted

Not Assigned