Chemical Components in the PDB

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FEB : Summary

Code

FEB

One-letter code

X

Molecule name

N~2~-[(3R)-3-hydroxydodecanoyl]-L-asparaginyl-N~1~-[(1S)-1-(hydroxymethyl)-3-methylbutyl]-L-glutamamide

Synonyms

Fellutamide B, bound form

Systematic names

ProgramVersionName
ACDLabs 10.04 N~2~-[(3R)-3-hydroxydodecanoyl]-L-asparaginyl-N~1~-[(1S)-1-(hydroxymethyl)-3-methylbutyl]-L-glutamamide
OpenEye OEToolkits 1.5.0 (2S)-2-[[(2S)-4-amino-2-[[(3R)-3-hydroxydodecanoyl]amino]-4-oxo-butanoyl]amino]-N-[(2S)-1-hydroxy-4-methyl-pentan-2-yl]pentanediamide

Formula

C27 H51 N5 O7

Formal charge

0

Molecular weight

557.723 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(NC(CC(C)C)CO)C(NC(=O)C(NC(=O)CC(O)CCCCCCCCC)CC(=O)N)CCC(=O)N
SMILES CACTVS 3.341 CCCCCCCCC[CH](O)CC(=O)N[CH](CC(N)=O)C(=O)N[CH](CCC(N)=O)C(=O)N[CH](CO)CC(C)C
SMILES OpenEye OEToolkits 1.5.0 CCCCCCCCCC(CC(=O)NC(CC(=O)N)C(=O)NC(CCC(=O)N)C(=O)NC(CC(C)C)CO)O
Canonical SMILES CACTVS 3.341 CCCCCCCCC[C@@H](O)CC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CO)CC(C)C
Canonical SMILES OpenEye OEToolkits 1.5.0 CCCCCCCCC[C@H](CC(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(C)C)CO)O

IUPAC InChI

InChI=1S/C27H51N5O7/c1-4-5-6-7-8-9-10-11-20(34)15-25(37)31-22(16-24(29)36)27(39)32-21(12-13-23(28)35)26(38)30-19(17-33)14-18(2)3/h18-22,33-34H,4-17H2,1-3H3,(H2,28,35)(H2,29,36)(H,30,38)(H,31,37)(H,32,39)/t19-,20+,21-,22-/m0/s1

IUPAC InChI key

QHOKNKNDLHIBEV-LRSLUSHPSA-N
FEB

wwPDB Information

Atom count

90 (39 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-05-29

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned