Chemical Components in the PDB

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4OO : Summary

Code

4OO

One-letter code

X

Molecule name

4-triaza-1,2-dien-2-ium-1-yl-L-phenylalanine

Systematic names

ProgramVersionName
ACDLabs 12.01 4-triaza-1,2-dien-2-ium-1-yl-L-phenylalanine
OpenEye OEToolkits 1.9.2 azanylidene-[4-[(2S)-2-azanyl-3-oxidanyl-3-oxidanylidene-propyl]phenyl]imino-azanium

Formula

C9 H11 N4 O2

Formal charge

1

Molecular weight

207.209 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N(=[N+]=N)\c1ccc(CC(C(O)=O)N)cc1
SMILES CACTVS 3.385 N[CH](Cc1ccc(cc1)N=[N+]=N)C(O)=O
SMILES OpenEye OEToolkits 1.9.2 c1cc(ccc1CC(C(=O)O)N)N=[N+]=N
Canonical SMILES CACTVS 3.385 N[C@@H](Cc1ccc(cc1)N=[N+]=N)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.9.2 c1cc(ccc1C[C@@H](C(=O)O)N)N=[N+]=N

IUPAC InChI

InChI=1S/C9H10N4O2/c10-8(9(14)15)5-6-1-3-7(4-2-6)12-13-11/h1-4,8,11H,5,10H2/p+1/t8-/m0/s1

IUPAC InChI key

PELCQEFOHMFUSP-QMMMGPOBSA-O
4OO

wwPDB Information

Atom count

26 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-04-29

Last modified at

2015-09-11

Status

Released

Obsoleted

Not Assigned