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ET5 : Summary

Code

ET5

One-letter code

X

Molecule name

(3~{R},6~{S})-6-(aminomethyl)-4-(1,3-oxazol-5-yl)-3-(sulfooxyamino)-3,6-dihydro-2~{H}-pyridine-1-carboxylic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (3~{R},6~{S})-6-(aminomethyl)-4-(1,3-oxazol-5-yl)-3-(sulfooxyamino)-3,6-dihydro-2~{H}-pyridine-1-carboxylic acid

Formula

C10 H14 N4 O7 S

Formal charge

0

Molecular weight

334.306 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 NC[CH]1C=C([CH](CN1C(O)=O)NO[S](O)(=O)=O)c2ocnc2
SMILES OpenEye OEToolkits 2.0.6 c1c(ocn1)C2=CC(N(CC2NOS(=O)(=O)O)C(=O)O)CN
Canonical SMILES CACTVS 3.385 NC[C@@H]1C=C([C@H](CN1C(O)=O)NO[S](O)(=O)=O)c2ocnc2
Canonical SMILES OpenEye OEToolkits 2.0.6 c1c(ocn1)C2=C[C@H](N(C[C@@H]2NOS(=O)(=O)O)C(=O)O)CN

IUPAC InChI

InChI=1S/C10H14N4O7S/c11-2-6-1-7(9-3-12-5-20-9)8(4-14(6)10(15)16)13-21-22(17,18)19/h1,3,5-6,8,13H,2,4,11H2,(H,15,16)(H,17,18,19)/t6-,8-/m0/s1

IUPAC InChI key

ABKLGTMGWHFUKR-XPUUQOCRSA-N
ET5

wwPDB Information

Atom count

36 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-04-11

Last modified at

2024-09-27

Status

Released

Obsoleted

Not Assigned