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- ChemComp-BUI: (3R)-3-{[(TETRADECYLAMINO)CARBONYL]AMINO}-4-(TRIMETHYLAMMONIO)BUT... -

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Basic information

EntryDatabase: PDB chemical components / ID: BUI
NameName: (3R)-3-{[(tetradecylamino)carbonyl]amino}-4-(trimethylammonio)butanoate
Synonyms: ST1326; (R)-N-TETRADECYLCARBAMOYL-AMINOCARNITINE

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Chemical information

Composition
Formula: C22H45N3O3 / Number of atoms: 73 / Formula weight: 399.611 / Formal charge: 0
Others

2fw3

Type: NON-POLYMER / PDB classification: HETAD / Three letter code: BUI / Model coordinates PDB-ID: 2FW3
History
Create componentFeb 6, 2006
Modify descriptorJun 4, 2011
Modify synonymsMay 26, 2020
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / SureChEMBL / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 10.04[O-]C(=O)CC(NC(=O)NCCCCCCCCCCCCCC)C[N+](C)(C)C
CACTVS 3.341CCCCCCCCCCCCCCNC(=O)N[CH](CC([O-])=O)C[N+](C)(C)C
OpenEye OEToolkits 1.5.0CCCCCCCCCCCCCCNC(=O)NC(CC(=O)[O-])C[N+](C)(C)C

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SMILES CANONICAL

CACTVS 3.341CCCCCCCCCCCCCCNC(=O)N[C@H](CC([O-])=O)C[N+](C)(C)C
OpenEye OEToolkits 1.5.0CCCCCCCCCCCCCCNC(=O)N[C@H](CC(=O)[O-])C[N+](C)(C)C

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InChI

InChI 1.03InChI=1S/C22H45N3O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-23-22(28)24-20(18-21(26)27)19-25(2,3)4/h20H,5-19H2,1-4H3,(H2-,23,24,26,27,28)/t20-/m1/s1

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InChIKey

InChI 1.03BMZYTDRMCBZVNH-HXUWFJFHSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(3R)-3-[(tetradecylcarbamoyl)amino]-4-(trimethylammonio)butanoate
OpenEye OEToolkits 1.5.0(3R)-3-(tetradecylcarbamoylamino)-4-trimethylazaniumyl-butanoate

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PDB entries

Showing all 1 items

PDB-2fw3:
Crystal structure of rat carnitine palmitoyltransferase 2 in complex with antidiabetic drug ST1326

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