Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

5BV : Summary

Code

5BV

One-letter code

X

Molecule name

(2R,3R)-3-(glycyloxy)-2-methylnonanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R,3R)-3-(glycyloxy)-2-methylnonanoic acid
OpenEye OEToolkits 1.9.2 (2R,3R)-3-(2-azanylethanoyloxy)-2-methyl-nonanoic acid

Formula

C12 H23 N O4

Formal charge

0

Molecular weight

245.315 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(OC(C(C)C(=O)O)CCCCCC)CN
SMILES CACTVS 3.385 CCCCCC[CH](OC(=O)CN)[CH](C)C(O)=O
SMILES OpenEye OEToolkits 1.9.2 CCCCCCC(C(C)C(=O)O)OC(=O)CN
Canonical SMILES CACTVS 3.385 CCCCCC[C@@H](OC(=O)CN)[C@@H](C)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.9.2 CCCCCC[C@H]([C@@H](C)C(=O)O)OC(=O)CN

IUPAC InChI

InChI=1S/C12H23NO4/c1-3-4-5-6-7-10(9(2)12(15)16)17-11(14)8-13/h9-10H,3-8,13H2,1-2H3,(H,15,16)/t9-,10-/m1/s1

IUPAC InChI key

UBRONVWKPIWEHT-NXEZZACHSA-N
5BV

wwPDB Information

Atom count

40 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-09-03

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned