Chemical Components in the PDB

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52A : Summary

Code

52A

One-letter code

X

Molecule name

(2R,4R)-4-aminopyrrolidine-2,4-dicarboxylic acid

Synonyms

2R,4R-APDC

Systematic names

ProgramVersionName
ACDLabs 10.04 (2R,4R)-4-aminopyrrolidine-2,4-dicarboxylic acid
OpenEye OEToolkits 1.5.0 (2R,4R)-4-aminopyrrolidine-2,4-dicarboxylic acid

Formula

C6 H10 N2 O4

Formal charge

0

Molecular weight

174.155 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C1(N)CC(C(=O)O)NC1
SMILES CACTVS 3.341 N[C]1(CN[CH](C1)C(O)=O)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 C1C(NCC1(C(=O)O)N)C(=O)O
Canonical SMILES CACTVS 3.341 N[C@]1(CN[C@H](C1)C(O)=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C1[C@@H](NC[C@]1(C(=O)O)N)C(=O)O

IUPAC InChI

InChI=1S/C6H10N2O4/c7-6(5(11)12)1-3(4(9)10)8-2-6/h3,8H,1-2,7H2,(H,9,10)(H,11,12)/t3-,6-/m1/s1

IUPAC InChI key

XZFMJVJDSYRWDQ-AWFVSMACSA-N
52A

wwPDB Information

Atom count

22 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-07-16

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned