Chemical Components in the PDB

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B3H : Summary

Code

B3H

One-letter code

X

Molecule name

(2S)-2-(BUTYRYLOXY)-3-HYDROXYPROPYL NONANOATE

Systematic names

ProgramVersionName
ACDLabs 10.04 (2S)-2-(butanoyloxy)-3-hydroxypropyl nonanoate
OpenEye OEToolkits 1.5.0 [(2S)-2-butanoyloxy-3-hydroxy-propyl] nonanoate

Formula

C16 H30 O5

Formal charge

0

Molecular weight

302.406 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(OC(COC(=O)CCCCCCCC)CO)CCC
SMILES CACTVS 3.341 CCCCCCCCC(=O)OC[CH](CO)OC(=O)CCC
SMILES OpenEye OEToolkits 1.5.0 CCCCCCCCC(=O)OCC(CO)OC(=O)CCC
Canonical SMILES CACTVS 3.341 CCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCC
Canonical SMILES OpenEye OEToolkits 1.5.0 CCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCC

IUPAC InChI

InChI=1S/C16H30O5/c1-3-5-6-7-8-9-11-15(18)20-13-14(12-17)21-16(19)10-4-2/h14,17H,3-13H2,1-2H3/t14-/m0/s1

IUPAC InChI key

JCEXPOMAGTUEEX-AWEZNQCLSA-N
B3H

wwPDB Information

Atom count

51 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-06-16

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned