Chemical Components in the PDB

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5RF : Summary

Code

5RF

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C26 H27 Br N2 O3

Formal charge

0

Molecular weight

495.408 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1ccc(CC(=O)N[CH](Cc2ccccc2Br)C(=O)N[CH](C)c3ccccc3)cc1
SMILES OpenEye OEToolkits 2.0.4 CC(c1ccccc1)NC(=O)C(Cc2ccccc2Br)NC(=O)Cc3ccc(cc3)OC
Canonical SMILES CACTVS 3.385 COc1ccc(CC(=O)N[C@@H](Cc2ccccc2Br)C(=O)N[C@@H](C)c3ccccc3)cc1
Canonical SMILES OpenEye OEToolkits 2.0.4 C[C@@H](c1ccccc1)NC(=O)[C@H](Cc2ccccc2Br)NC(=O)Cc3ccc(cc3)OC

IUPAC InChI

InChI=1S/C26H27BrN2O3/c1-18(20-8-4-3-5-9-20)28-26(31)24(17-21-10-6-7-11-23(21)27)29-25(30)16-19-12-14-22(32-2)15-13-19/h3-15,18,24H,16-17H2,1-2H3,(H,28,31)(H,29,30)/t18-,24-/m0/s1

IUPAC InChI key

ZFUNKFOMZPXBEZ-UUOWRZLLSA-N
5RF

wwPDB Information

Atom count

59 (32 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