Chemical Components in the PDB

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CKZ : Summary

Code

CKZ

One-letter code

X

Molecule name

(2~{S},3~{R},4~{R},5~{S},6~{R})-2-[5-(9~{H}-fluoren-2-yl)-4~{H}-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,4,5-triol

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (2~{S},3~{R},4~{R},5~{S},6~{R})-2-[5-(9~{H}-fluoren-2-yl)-4~{H}-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,4,5-triol

Formula

C21 H21 N3 O5

Formal charge

0

Molecular weight

395.409 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)c2[nH]c(nn2)c3ccc4c(Cc5ccccc45)c3
SMILES OpenEye OEToolkits 2.0.6 c1ccc-2c(c1)Cc3c2ccc(c3)c4[nH]c(nn4)C5C(C(C(C(O5)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)c3ccc4c(Cc5ccccc45)c3
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc-2c(c1)Cc3c2ccc(c3)c4[nH]c(nn4)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O

IUPAC InChI

InChI=1S/C21H21N3O5/c25-9-15-16(26)17(27)18(28)19(29-15)21-22-20(23-24-21)11-5-6-14-12(8-11)7-10-3-1-2-4-13(10)14/h1-6,8,15-19,25-28H,7,9H2,(H,22,23,24)/t15-,16-,17+,18-,19-/m1/s1

IUPAC InChI key

TZDHXEVIRUMISB-UJWQCDCRSA-N
CKZ

wwPDB Information

Atom count

50 (29 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