Chemical Components in the PDB

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FHF : Summary

Code

FHF

One-letter code

X

Molecule name

N-((2R,4S)-2-butyl-4-(3-(2-fluorophenyl)ureido)-5-methyl-3-oxohexyl)-N-hydroxyformamide

Systematic names

ProgramVersionName
ACDLabs 12.01 1-(2-fluorophenyl)-3-[(3S,5R)-5-{[formyl(hydroxy)amino]methyl}-2-methyl-4-oxononan-3-yl]urea
OpenEye OEToolkits 1.7.2 N-[(2R,4S)-2-butyl-4-[(2-fluorophenyl)carbamoylamino]-5-methyl-3-oxidanylidene-hexyl]-N-oxidanyl-methanamide

Formula

C19 H28 F N3 O4

Formal charge

0

Molecular weight

381.442 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(Nc1ccccc1F)NC(C(=O)C(CCCC)CN(O)C=O)C(C)C
SMILES CACTVS 3.370 CCCC[CH](CN(O)C=O)C(=O)[CH](NC(=O)Nc1ccccc1F)C(C)C
SMILES OpenEye OEToolkits 1.7.2 CCCCC(CN(C=O)O)C(=O)C(C(C)C)NC(=O)Nc1ccccc1F
Canonical SMILES CACTVS 3.370 CCCC[C@H](CN(O)C=O)C(=O)[C@@H](NC(=O)Nc1ccccc1F)C(C)C
Canonical SMILES OpenEye OEToolkits 1.7.2 CCCC[C@H](CN(C=O)O)C(=O)[C@H](C(C)C)NC(=O)Nc1ccccc1F

IUPAC InChI

InChI=1S/C19H28FN3O4/c1-4-5-8-14(11-23(27)12-24)18(25)17(13(2)3)22-19(26)21-16-10-7-6-9-15(16)20/h6-7,9-10,12-14,17,27H,4-5,8,11H2,1-3H3,(H2,21,22,26)/t14-,17+/m1/s1

IUPAC InChI key

OWFALUNDSZEADU-PBHICJAKSA-N
FHF

wwPDB Information

Atom count

55 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-10-20

Last modified at

2012-06-22

Status

Released

Obsoleted

Not Assigned