Chemical Components in the PDB

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4IX : Summary

Code

4IX

One-letter code

X

Molecule name

(2R,3R,4S,5S,6R)-2-[4-[1-[3-[6-[(Z)-hydroxyiminomethyl]-5-oxidanyl-pyridin-2-yl]propyl]-1,2,3-triazol-4-yl]butoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (2~{R},3~{R},4~{S},5~{S},6~{R})-2-[4-[1-[3-[6-[(~{Z})-hydroxyiminomethyl]-5-oxidanyl-pyridin-2-yl]propyl]-1,2,3-triazol-4-yl]butoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Formula

C21 H31 N5 O8

Formal charge

0

Molecular weight

481.5 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC[CH]1O[CH](OCCCCc2cn(CCCc3ccc(O)c(C=NO)n3)nn2)[CH](O)[CH](O)[CH]1O
SMILES OpenEye OEToolkits 2.0.7 c1cc(c(nc1CCCn2cc(nn2)CCCCOC3C(C(C(C(O3)CO)O)O)O)C=NO)O
Canonical SMILES CACTVS 3.385 OC[C@H]1O[C@@H](OCCCCc2cn(CCCc3ccc(O)c(\C=N/O)n3)nn2)[C@H](O)[C@@H](O)[C@@H]1O
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(c(nc1CCCn2cc(nn2)CCCCO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)/C=N\O)O

IUPAC InChI

InChI=1S/C21H31N5O8/c27-12-17-18(29)19(30)20(31)21(34-17)33-9-2-1-4-14-11-26(25-24-14)8-3-5-13-6-7-16(28)15(23-13)10-22-32/h6-7,10-11,17-21,27-32H,1-5,8-9,12H2/b22-10-/t17-,18-,19+,20-,21-/m1/s1

IUPAC InChI key

XSKZXNAZWMWYGQ-WXHIOXNPSA-N
4IX

wwPDB Information

Atom count

65 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-07-02

Last modified at

2021-12-24

Status

Released

Obsoleted

Not Assigned