Chemical Components in the PDB

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B3L : Summary

Code

B3L

One-letter code

X

Molecule name

(3S)-3-amino-5-methylhexanoic acid

Systematic names

ProgramVersionName
ACDLabs 10.04 (3S)-3-amino-5-methylhexanoic acid
OpenEye OEToolkits 1.5.0 (3S)-3-amino-5-methyl-hexanoic acid

Formula

C7 H15 N O2

Formal charge

0

Molecular weight

145.2 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)CC(N)CC(C)C
SMILES CACTVS 3.341 CC(C)C[CH](N)CC(O)=O
SMILES OpenEye OEToolkits 1.5.0 CC(C)CC(CC(=O)O)N
Canonical SMILES CACTVS 3.341 CC(C)C[C@H](N)CC(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(C)C[C@@H](CC(=O)O)N

IUPAC InChI

InChI=1S/C7H15NO2/c1-5(2)3-6(8)4-7(9)10/h5-6H,3-4,8H2,1-2H3,(H,9,10)/t6-/m0/s1

IUPAC InChI key

MLYMSIKVLAPCAK-LURJTMIESA-N
B3L

wwPDB Information

Atom count

25 (10 without Hydrogen)

Polymer type

Amino Acid

Type description

L-peptide linking

Type code

ATOMP

Is modified

Yes

Standard parent

UNK

Defined at

2008-02-05

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned