Chemical Components in the PDB

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2R1 : Summary

Code

2R1

One-letter code

X

Molecule name

(2E)-2-amino-4-hydroxy-3-[(2R)-oxiran-2-yl]but-2-enoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (2E)-2-amino-4-hydroxy-3-[(2R)-oxiran-2-yl]but-2-enoic acid
OpenEye OEToolkits 1.7.6 (E)-2-azanyl-4-oxidanyl-3-[(2R)-oxiran-2-yl]but-2-enoic acid

Formula

C6 H9 N O4

Formal charge

0

Molecular weight

159.14 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)/C(N)=C(/CO)C1OC1
SMILES CACTVS 3.385 NC(C(O)=O)=C(CO)[CH]1CO1
SMILES OpenEye OEToolkits 1.7.6 C1C(O1)C(=C(C(=O)O)N)CO
Canonical SMILES CACTVS 3.385 N\C(C(O)=O)=C(CO)\[C@@H]1CO1
Canonical SMILES OpenEye OEToolkits 1.7.6 C1[C@H](O1)/C(=C(\C(=O)O)/N)/CO

IUPAC InChI

InChI=1S/C6H9NO4/c7-5(6(9)10)3(1-8)4-2-11-4/h4,8H,1-2,7H2,(H,9,10)/b5-3+/t4-/m0/s1

IUPAC InChI key

YMRVZAJPNVCTTL-MXFQXMHVSA-N
2R1

wwPDB Information

Atom count

20 (11 without Hydrogen)

Polymer type

Amino Acid

Type description

PEPTIDE LINKING

Type code

ATOMP

Is modified

No

Standard parent

Not Assigned

Defined at

2014-01-10

Last modified at

2024-09-27

Status

Released

Obsoleted

Not Assigned