Chemical Components in the PDB

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OP0 : Summary

Code

OP0

One-letter code

X

Molecule name

(2S,5R)-N-(2-aminoethoxy)-1-formyl-5-[(sulfooxy)amino]piperidine-2-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S,5R)-N-(2-aminoethoxy)-1-formyl-5-[(sulfooxy)amino]piperidine-2-carboxamide
OpenEye OEToolkits 1.9.2 [[(3R,6S)-6-(2-azanylethoxycarbamoyl)-1-methanoyl-piperidin-3-yl]amino] hydrogen sulfate

Formula

C9 H18 N4 O7 S

Formal charge

0

Molecular weight

326.327 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=CN1C(C(=O)NOCCN)CCC(NOS(=O)(=O)O)C1
SMILES CACTVS 3.385 NCCONC(=O)[CH]1CC[CH](CN1C=O)NO[S](O)(=O)=O
SMILES OpenEye OEToolkits 1.9.2 C1CC(N(CC1NOS(=O)(=O)O)C=O)C(=O)NOCCN
Canonical SMILES CACTVS 3.385 NCCONC(=O)[C@@H]1CC[C@H](CN1C=O)NO[S](O)(=O)=O
Canonical SMILES OpenEye OEToolkits 1.9.2 C1C[C@H](N(C[C@@H]1NOS(=O)(=O)O)C=O)C(=O)NOCCN

IUPAC InChI

InChI=1S/C9H18N4O7S/c10-3-4-19-12-9(15)8-2-1-7(5-13(8)6-14)11-20-21(16,17)18/h6-8,11H,1-5,10H2,(H,12,15)(H,16,17,18)/t7-,8+/m1/s1

IUPAC InChI key

YTAWXXHGLPATIN-SFYZADRCSA-N
OP0

wwPDB Information

Atom count

39 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-12-09

Last modified at

2024-09-27

Status

Released

Obsoleted

Not Assigned