Chemical Components in the PDB

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QMK : Summary

Code

QMK

One-letter code

X

Molecule name

~{N}-[2-[1-[(2~{R},3~{R},4~{S},5~{R})-3,4-bis(oxidanyl)-5-[[tris(oxidanyl)-$l^{5}-phosphanyl]oxymethyl]oxolan-2-yl]-1,2,3-triazol-4-yl]ethyl]ethanamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 [(2~{R},3~{S},4~{R},5~{R})-5-[4-(2-acetamidoethyl)-1,2,3-triazol-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate

Formula

C11 H19 N4 O8 P

Formal charge

0

Molecular weight

366.264 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(=O)NCCc1cn(nn1)[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O
SMILES OpenEye OEToolkits 2.0.7 CC(=O)NCCc1cn(nn1)C2C(C(C(O2)COP(=O)(O)O)O)O
Canonical SMILES CACTVS 3.385 CC(=O)NCCc1cn(nn1)[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(=O)NCCc1cn(nn1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O

IUPAC InChI

InChI=1S/C11H19N4O8P/c1-6(16)12-3-2-7-4-15(14-13-7)11-10(18)9(17)8(23-11)5-22-24(19,20)21/h4,8-11,17-18H,2-3,5H2,1H3,(H,12,16)(H2,19,20,21)/t8-,9-,10-,11-/m1/s1

IUPAC InChI key

KBIJUYSCKWPFAX-GWOFURMSSA-N
QMK

wwPDB Information

Atom count

43 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-07-03

Last modified at

2021-04-09

Status

Released

Obsoleted

Not Assigned