Chemical Components in the PDB

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U3X : Summary

Code

U3X

One-letter code

F

Molecule name

4-[(cyclohexylmethyl)amino]-L-phenylalanine

Systematic names

ProgramVersionName
ACDLabs 12.01 4-[(cyclohexylmethyl)amino]-L-phenylalanine
OpenEye OEToolkits 1.7.6 (2S)-2-azanyl-3-[4-(cyclohexylmethylamino)phenyl]propanoic acid

Formula

C16 H24 N2 O2

Formal charge

0

Molecular weight

276.374 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C(N)Cc2ccc(NCC1CCCCC1)cc2
SMILES CACTVS 3.370 N[CH](Cc1ccc(NCC2CCCCC2)cc1)C(O)=O
SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1CC(C(=O)O)N)NCC2CCCCC2
Canonical SMILES CACTVS 3.370 N[C@@H](Cc1ccc(NCC2CCCCC2)cc1)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1C[C@@H](C(=O)O)N)NCC2CCCCC2

IUPAC InChI

InChI=1S/C16H24N2O2/c17-15(16(19)20)10-12-6-8-14(9-7-12)18-11-13-4-2-1-3-5-13/h6-9,13,15,18H,1-5,10-11,17H2,(H,19,20)/t15-/m0/s1

IUPAC InChI key

NUIBFAHQOJEDAX-HNNXBMFYSA-N
U3X

wwPDB Information

Atom count

44 (20 without Hydrogen)

Polymer type

Amino Acid

Type description

L-PEPTIDE LINKING

Type code

ATOMP

Is modified

Yes

Standard parent

PHE

Defined at

2013-05-06

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned