Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

FAF : Summary

Code

FAF

One-letter code

X

Molecule name

2-ACETYLAMINO-4-METHYL-PENTANOIC ACID (1-FORMYL-2-PHENYL-ETHYL)-AMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 N~2~-acetyl-N-[(1S)-1-benzyl-2-oxoethyl]-L-leucinamide
OpenEye OEToolkits 1.5.0 (2S)-2-acetamido-4-methyl-N-[(2S)-1-oxo-3-phenyl-propan-2-yl]pentanamide

Formula

C17 H24 N2 O3

Formal charge

0

Molecular weight

304.384 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(NC(C(=O)NC(C=O)Cc1ccccc1)CC(C)C)C
SMILES CACTVS 3.341 CC(C)C[CH](NC(C)=O)C(=O)N[CH](Cc1ccccc1)C=O
SMILES OpenEye OEToolkits 1.5.0 CC(C)CC(C(=O)NC(Cc1ccccc1)C=O)NC(=O)C
Canonical SMILES CACTVS 3.341 CC(C)C[C@H](NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)C=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccccc1)C=O)NC(=O)C

IUPAC InChI

InChI=1S/C17H24N2O3/c1-12(2)9-16(18-13(3)21)17(22)19-15(11-20)10-14-7-5-4-6-8-14/h4-8,11-12,15-16H,9-10H2,1-3H3,(H,18,21)(H,19,22)/t15-,16-/m0/s1

IUPAC InChI key

QRDDFQYJOFVDNR-HOTGVXAUSA-N
FAF

wwPDB Information

Atom count

46 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2000-08-30

Last modified at

2024-09-27

Status

Released

Obsoleted

Not Assigned