Chemical Components in the PDB

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T09 : Summary

Code

T09

One-letter code

X

Molecule name

(2S,4R)-2-amino-4-methyloctanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S,4R)-2-amino-4-methyloctanoic acid
OpenEye OEToolkits 2.0.7 (2~{S},4~{R})-2-azanyl-4-methyl-octanoic acid

Formula

C9 H19 N O2

Formal charge

0

Molecular weight

173.253 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 NC(CC(C)CCCC)C(=O)O
SMILES CACTVS 3.385 CCCC[CH](C)C[CH](N)C(O)=O
SMILES OpenEye OEToolkits 2.0.7 CCCCC(C)CC(C(=O)O)N
Canonical SMILES CACTVS 3.385 CCCC[C@@H](C)C[C@H](N)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CCCC[C@@H](C)C[C@@H](C(=O)O)N

IUPAC InChI

InChI=1S/C9H19NO2/c1-3-4-5-7(2)6-8(10)9(11)12/h7-8H,3-6,10H2,1-2H3,(H,11,12)/t7-,8+/m1/s1

IUPAC InChI key

YPMMOCARISFQBS-SFYZADRCSA-N
T09

wwPDB Information

Atom count

31 (12 without Hydrogen)

Polymer type

Amino Acid

Type description

L-peptide linking

Type code

ATOMP

Is modified

No

Standard parent

Not Assigned

Defined at

2022-07-13

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned