Chemical Components in the PDB

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1G2 : Summary

Code

1G2

One-letter code

X

Molecule name

(2S)-2-azido-3-phenylpropanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-2-azido-3-phenylpropanoic acid
OpenEye OEToolkits 1.7.6 (2S)-2-azido-3-phenyl-propanoic acid

Formula

C9 H9 N3 O2

Formal charge

0

Molecular weight

191.187 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C(/N=[N+]=[N-])Cc1ccccc1
SMILES CACTVS 3.370 OC(=O)[CH](Cc1ccccc1)N=[N+]=[N-]
SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)CC(C(=O)O)N=[N+]=[N-]
Canonical SMILES CACTVS 3.370 OC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-]
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)C[C@@H](C(=O)O)N=[N+]=[N-]

IUPAC InChI

InChI=1S/C9H9N3O2/c10-12-11-8(9(13)14)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,13,14)/t8-/m0/s1

IUPAC InChI key

DIFYSVZHVRAXAV-QMMMGPOBSA-N

Is part of

1G1 , 1G6
1G2

wwPDB Information

Atom count

23 (14 without Hydrogen)

Polymer type

Amino Acid

Type description

L-PEPTIDE LINKING

Type code

ATOMP

Is modified

No

Standard parent

Not Assigned

Defined at

2013-01-22

Last modified at

2013-01-25

Status

Released

Obsoleted

Not Assigned