Chemical Components in the PDB

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0RJ : Summary

Code

0RJ

One-letter code

X

Molecule name

3-(formylamino)-L-alanine

Systematic names

ProgramVersionName
ACDLabs 12.01 3-(formylamino)-L-alanine
OpenEye OEToolkits 1.7.6 (2S)-2-azanyl-3-formamido-propanoic acid

Formula

C4 H8 N2 O3

Formal charge

0

Molecular weight

132.118 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=CNCC(N)C(=O)O
SMILES CACTVS 3.370 N[CH](CNC=O)C(O)=O
SMILES OpenEye OEToolkits 1.7.6 C(C(C(=O)O)N)NC=O
Canonical SMILES CACTVS 3.370 N[C@@H](CNC=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 C([C@@H](C(=O)O)N)NC=O

IUPAC InChI

InChI=1S/C4H8N2O3/c5-3(4(8)9)1-6-2-7/h2-3H,1,5H2,(H,6,7)(H,8,9)/t3-/m0/s1

IUPAC InChI key

VJGQHMAKHZCYRV-VKHMYHEASA-N
0RJ

wwPDB Information

Atom count

17 (9 without Hydrogen)

Polymer type

Amino Acid

Type description

L-PEPTIDE LINKING

Type code

ATOMP

Is modified

No

Standard parent

Not Assigned

Defined at

2012-08-23

Last modified at

2014-07-25

Status

Released

Obsoleted

Not Assigned