Chemical Components in the PDB

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5XR : Summary

Code

5XR

One-letter code

X

Molecule name

2-hydroxy-N-[(1S)-1-hydroxy-3-oxopropyl]-L-aspartic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 2-hydroxy-N-[(1S)-1-hydroxy-3-oxopropyl]-L-aspartic acid
OpenEye OEToolkits 2.0.4 (2~{R})-2-oxidanyl-2-[[(1~{S})-1-oxidanyl-3-oxidanylidene-propyl]amino]butanedioic acid

Formula

C7 H11 N O7

Formal charge

0

Molecular weight

221.165 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)CC(NC(O)CC=O)(C(O)=O)O
SMILES CACTVS 3.385 O[CH](CC=O)N[C](O)(CC(O)=O)C(O)=O
SMILES OpenEye OEToolkits 2.0.4 C(C=O)C(NC(CC(=O)O)(C(=O)O)O)O
Canonical SMILES CACTVS 3.385 O[C@@H](CC=O)N[C@@](O)(CC(O)=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.4 C(C=O)[C@@H](N[C@@](CC(=O)O)(C(=O)O)O)O

IUPAC InChI

InChI=1S/C7H11NO7/c9-2-1-4(10)8-7(15,6(13)14)3-5(11)12/h2,4,8,10,15H,1,3H2,(H,11,12)(H,13,14)/t4-,7+/m0/s1

IUPAC InChI key

CVFQCYNIQPQUNC-MHTLYPKNSA-N
5XR

wwPDB Information

Atom count

26 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-12-23

Last modified at

2019-08-16

Status

Released

Obsoleted

Not Assigned