Chemical Components in the PDB

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V9M : Summary

Code

V9M

One-letter code

X

Molecule name

(3R)-N-[(1S)-1-carboxy-2-methylpropyl]-N,3,5,5-tetramethylhexan-1-aminium

Systematic names

ProgramVersionName
ACDLabs 12.01 (3R)-N-[(1S)-1-carboxy-2-methylpropyl]-N,3,5,5-tetramethylhexan-1-aminium
OpenEye OEToolkits 2.0.7 methyl-[(2~{S})-3-methyl-1-oxidanyl-1-oxidanylidene-butan-2-yl]-[(3~{R})-3,5,5-trimethylhexyl]azanium

Formula

C15 H32 N O2

Formal charge

1

Molecular weight

258.42 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(C(C(C)C)[NH+](CCC(CC(C)(C)C)C)C)(O)=O
SMILES CACTVS 3.385 CC(C)[CH]([NH+](C)CC[CH](C)CC(C)(C)C)C(O)=O
SMILES OpenEye OEToolkits 2.0.7 CC(C)C(C(=O)O)[NH+](C)CCC(C)CC(C)(C)C
Canonical SMILES CACTVS 3.385 CC(C)[C@H]([NH+](C)CC[C@H](C)CC(C)(C)C)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@@H](CC[NH+](C)[C@@H](C(C)C)C(=O)O)CC(C)(C)C

IUPAC InChI

InChI=1S/C15H31NO2/c1-11(2)13(14(17)18)16(7)9-8-12(3)10-15(4,5)6/h11-13H,8-10H2,1-7H3,(H,17,18)/p+1/t12-,13-/m0/s1

IUPAC InChI key

OJDKVOGMPHTYGS-STQMWFEESA-O
V9M

wwPDB Information

Atom count

50 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-07-21

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned