Chemical Components in the PDB

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JSK : Summary

Code

JSK

One-letter code

X

Molecule name

(2~{S},3~{S},4~{R})-2-[[4-[4-[2-[2-(2-azanylidenehydrazinyl)ethoxy]ethoxy]phenyl]-1,2,3-triazol-1-yl]methyl]pyrrolidine-3,4-diol

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (2~{S},3~{S},4~{R})-2-[[4-[4-[2-[2-(2-azanylidenehydrazinyl)ethoxy]ethoxy]phenyl]-1,2,3-triazol-1-yl]methyl]pyrrolidine-3,4-diol

Formula

C17 H25 N7 O4

Formal charge

0

Molecular weight

391.425 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 O[CH]1CN[CH](Cn2cc(nn2)c3ccc(OCCOCCNN=N)cc3)[CH]1O
SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1c2cn(nn2)CC3C(C(CN3)O)O)OCCOCCNN=N
Canonical SMILES CACTVS 3.385 O[C@@H]1CN[C@@H](Cn2cc(nn2)c3ccc(OCCOCCNN=N)cc3)[C@@H]1O
Canonical SMILES OpenEye OEToolkits 2.0.7 [H]/N=N/NCCOCCOc1ccc(cc1)c2cn(nn2)C[C@H]3[C@@H]([C@@H](CN3)O)O

IUPAC InChI

InChI=1S/C17H25N7O4/c18-22-20-5-6-27-7-8-28-13-3-1-12(2-4-13)14-10-24(23-21-14)11-15-17(26)16(25)9-19-15/h1-4,10,15-17,19,25-26H,5-9,11H2,(H2,18,20)/t15-,16+,17-/m0/s1

IUPAC InChI key

WVTAXSQMBJVQAL-BBWFWOEESA-N
JSK

wwPDB Information

Atom count

53 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-03-22

Last modified at

2019-06-28

Status

Released

Obsoleted

Not Assigned