Chemical Components in the PDB

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E9C : Summary

Code

E9C

One-letter code

Y

Molecule name

(2S)-2-azanyl-3-[3,4,6-tris(oxidanylidene)cyclohexen-1-yl]propanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (2~{S})-2-azanyl-3-[3,4,6-tris(oxidanylidene)cyclohexen-1-yl]propanoic acid

Formula

C9 H9 N O5

Formal charge

0

Molecular weight

211.171 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 N[CH](CC1=CC(=O)C(=O)C(C1=O)([2H])[2H])C(O)=O
SMILES OpenEye OEToolkits 2.0.7 C1C(=O)C(=CC(=O)C1=O)CC(C(=O)O)N
Canonical SMILES CACTVS 3.385 N[C@@H](CC1=CC(=O)C(=O)C(C1=O)([2H])[2H])C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 C1C(=O)C(=CC(=O)C1=O)C[C@@H](C(=O)O)N

IUPAC InChI

InChI=1S/C9H9NO5/c10-5(9(14)15)1-4-2-7(12)8(13)3-6(4)11/h2,5H,1,3,10H2,(H,14,15)/t5-/m0/s1/i3D2

IUPAC InChI key

YEQCWDUWMMTDJJ-YVKXTFNSSA-N
E9C

wwPDB Information

Atom count

24 (15 without Hydrogen)

Polymer type

Amino Acid

Type description

L-peptide linking

Type code

ATOMP

Is modified

Yes

Standard parent

TYR

Defined at

2019-11-22

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned