Chemical Components in the PDB

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5RE : Summary

Code

5RE

One-letter code

X

Molecule name

(2~{S})-3-(4-fluorophenyl)-2-[2-(3-hydroxyphenyl)ethanoylamino]-~{N}-[(1~{S})-1-phenylethyl]propanamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.4 (2~{S})-3-(4-fluorophenyl)-2-[2-(3-hydroxyphenyl)ethanoylamino]-~{N}-[(1~{S})-1-phenylethyl]propanamide

Formula

C25 H25 F N2 O3

Formal charge

0

Molecular weight

420.476 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[CH](NC(=O)[CH](Cc1ccc(F)cc1)NC(=O)Cc2cccc(O)c2)c3ccccc3
SMILES OpenEye OEToolkits 2.0.4 CC(c1ccccc1)NC(=O)C(Cc2ccc(cc2)F)NC(=O)Cc3cccc(c3)O
Canonical SMILES CACTVS 3.385 C[C@H](NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)Cc2cccc(O)c2)c3ccccc3
Canonical SMILES OpenEye OEToolkits 2.0.4 C[C@@H](c1ccccc1)NC(=O)[C@H](Cc2ccc(cc2)F)NC(=O)Cc3cccc(c3)O

IUPAC InChI

InChI=1S/C25H25FN2O3/c1-17(20-7-3-2-4-8-20)27-25(31)23(15-18-10-12-21(26)13-11-18)28-24(30)16-19-6-5-9-22(29)14-19/h2-14,17,23,29H,15-16H2,1H3,(H,27,31)(H,28,30)/t17-,23-/m0/s1

IUPAC InChI key

FYIWCUFRBHMEBW-SBUREZEXSA-N
5RE

wwPDB Information

Atom count

56 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-11-17

Last modified at

2016-04-08

Status

Released

Obsoleted

Not Assigned