Chemical Components in the PDB

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9R1 : Summary

Code

9R1

One-letter code

X

Molecule name

(2S)-2-aminooctanedioic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-2-aminooctanedioic acid
OpenEye OEToolkits 2.0.6 (2~{S})-2-azanyloctanedioic acid

Formula

C8 H15 N O4

Formal charge

0

Molecular weight

189.209 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 NC(CCCCCC(O)=O)C(O)=O
SMILES CACTVS 3.385 N[CH](CCCCCC(O)=O)C(O)=O
SMILES OpenEye OEToolkits 2.0.6 C(CCC(C(=O)O)N)CCC(=O)O
Canonical SMILES CACTVS 3.385 N[C@@H](CCCCCC(O)=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 C(CC[C@@H](C(=O)O)N)CCC(=O)O

IUPAC InChI

InChI=1S/C8H15NO4/c9-6(8(12)13)4-2-1-3-5-7(10)11/h6H,1-5,9H2,(H,10,11)(H,12,13)/t6-/m0/s1

IUPAC InChI key

YOFPFYYTUIARDI-LURJTMIESA-N
9R1

wwPDB Information

Atom count

28 (13 without Hydrogen)

Polymer type

Amino Acid

Type description

L-peptide linking

Type code

ATOMP

Is modified

No

Standard parent

Not Assigned

Defined at

2017-06-01

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned