Chemical Components in the PDB

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J8T : Summary

Code

J8T

One-letter code

X

Molecule name

[(3~{R})-4-azanyl-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-butyl] dihydrogen phosphate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 [(3~{R})-4-azanyl-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-butyl] dihydrogen phosphate

Formula

C6 H14 N O6 P

Formal charge

0

Molecular weight

227.152 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(C)(CO[P](O)(O)=O)[CH](O)C(N)=O
SMILES OpenEye OEToolkits 2.0.7 CC(C)(COP(=O)(O)O)C(C(=O)N)O
Canonical SMILES CACTVS 3.385 CC(C)(CO[P](O)(O)=O)[C@@H](O)C(N)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)(COP(=O)(O)O)[C@H](C(=O)N)O

IUPAC InChI

InChI=1S/C6H14NO6P/c1-6(2,4(8)5(7)9)3-13-14(10,11)12/h4,8H,3H2,1-2H3,(H2,7,9)(H2,10,11,12)/t4-/m0/s1

IUPAC InChI key

UUMQHJQLVJSTLV-BYPYZUCNSA-N
J8T

wwPDB Information

Atom count

28 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-02-11

Last modified at

2020-03-13

Status

Released

Obsoleted

Not Assigned