Chemical Components in the PDB

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CRX : Summary

Code

CRX

One-letter code

ASG

Molecule name

[2-(1-AMINOETHYL)-2-HYDROXY-4-METHYLENE-5-OXOIMIDAZOLIDIN-1-YL]ACETIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 {(2R)-2-[(1S)-1-aminoethyl]-2-hydroxy-4-methylidene-5-oxoimidazolidin-1-yl}acetic acid
OpenEye OEToolkits 1.5.0 2-[(2R)-2-[(1S)-1-aminoethyl]-2-hydroxy-4-methylidene-5-oxo-imidazolidin-1-yl]ethanoic acid

Formula

C8 H13 N3 O4

Formal charge

0

Molecular weight

215.207 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)CN1C(=O)/C(NC1(O)C(N)C)=C
SMILES CACTVS 3.341 C[CH](N)[C]1(O)NC(=C)C(=O)N1CC(O)=O
SMILES OpenEye OEToolkits 1.5.0 CC(C1(NC(=C)C(=O)N1CC(=O)O)O)N
Canonical SMILES CACTVS 3.341 C[C@H](N)[C@@]1(O)NC(=C)C(=O)N1CC(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@@H]([C@]1(NC(=C)C(=O)N1CC(=O)O)O)N

IUPAC InChI

InChI=1S/C8H13N3O4/c1-4-7(14)11(3-6(12)13)8(15,10-4)5(2)9/h5,10,15H,1,3,9H2,2H3,(H,12,13)/t5-,8+/m0/s1

IUPAC InChI key

KGHMLYAJQPCDLM-YLWLKBPMSA-N
CRX

wwPDB Information

Atom count

28 (15 without Hydrogen)

Polymer type

Amino Acid

Type description

L-PEPTIDE LINKING

Type code

ATOMP

Is modified

Yes

Standard parent

ALA SER GLY

Defined at

2005-01-28

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned