Chemical Components in the PDB

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BUI : Summary

Code

BUI

One-letter code

X

Molecule name

(3R)-3-{[(TETRADECYLAMINO)CARBONYL]AMINO}-4-(TRIMETHYLAMMONIO)BUTANOATE

Synonyms

ST1326
(R)-N-TETRADECYLCARBAMOYL-AMINOCARNITINE

Systematic names

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

Formula

C22 H45 N3 O3

Formal charge

0

Molecular weight

399.611 Da

SMILES

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

IUPAC InChI

InChI=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

IUPAC InChI key

BMZYTDRMCBZVNH-HXUWFJFHSA-N
BUI

wwPDB Information

Atom count

73 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAD

Is modified

No

Standard parent

Not Assigned

Defined at

2006-02-06

Last modified at

2020-05-26

Status

Released

Obsoleted

Not Assigned