Chemical Components in the PDB

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QNY : Summary

Code

QNY

One-letter code

X

Molecule name

O-[(3S)-3-amino-3-carboxy-1,1-dihydroxypropyl]-L-threonine

Systematic names

ProgramVersionName
ACDLabs 12.01 O-[(3S)-3-amino-3-carboxy-1,1-dihydroxypropyl]-L-threonine
OpenEye OEToolkits 2.0.7 (2~{S})-2-azanyl-4-[(2~{R},3~{S})-3-azanyl-4-oxidanyl-4-oxidanylidene-butan-2-yl]oxy-4,4-bis(oxidanyl)butanoic acid

Formula

C8 H16 N2 O7

Formal charge

0

Molecular weight

252.222 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C(N)C(OC(CC(C(O)=O)N)(O)O)C
SMILES CACTVS 3.385 C[CH](OC(O)(O)C[CH](N)C(O)=O)[CH](N)C(O)=O
SMILES OpenEye OEToolkits 2.0.7 CC(C(C(=O)O)N)OC(CC(C(=O)O)N)(O)O
Canonical SMILES CACTVS 3.385 C[C@@H](OC(O)(O)C[C@H](N)C(O)=O)[C@H](N)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@H]([C@@H](C(=O)O)N)OC(C[C@@H](C(=O)O)N)(O)O

IUPAC InChI

InChI=1S/C8H16N2O7/c1-3(5(10)7(13)14)17-8(15,16)2-4(9)6(11)12/h3-5,15-16H,2,9-10H2,1H3,(H,11,12)(H,13,14)/t3-,4+,5+/m1/s1

IUPAC InChI key

IXNIAZLULGXEOE-WISUUJSJSA-N
QNY

wwPDB Information

Atom count

33 (17 without Hydrogen)

Polymer type

Amino Acid

Type description

L-peptide linking

Type code

ATOMP

Is modified

Yes

Standard parent

Thr

Defined at

2019-11-26

Last modified at

2020-05-15

Status

Released

Obsoleted

Not Assigned