Chemical Components in the PDB

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3FO : Summary

Code

3FO

One-letter code

X

Molecule name

N-{(2S)-2-(3-chlorophenyl)-2-[(methylsulfonyl)amino]acetyl}-L-phenylalanyl-N-[(2Z)-2-iminoethyl]glycinamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{(2S)-2-(3-chlorophenyl)-2-[(methylsulfonyl)amino]acetyl}-L-phenylalanyl-N-[(2Z)-2-iminoethyl]glycinamide
OpenEye OEToolkits 1.7.6 (2S)-N-[2-(2-azanylideneethylamino)-2-oxidanylidene-ethyl]-2-[[(2S)-2-(3-chlorophenyl)-2-(methylsulfonylamino)ethanoyl]amino]-3-phenyl-propanamide

Formula

C22 H26 Cl N5 O5 S

Formal charge

0

Molecular weight

507.99 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1cc(ccc1)C(NS(=O)(=O)C)C(=O)NC(C(=O)NCC(=O)NCC=[N@H])Cc2ccccc2
SMILES CACTVS 3.385 C[S](=O)(=O)N[CH](C(=O)N[CH](Cc1ccccc1)C(=O)NCC(=O)NCC=N)c2cccc(Cl)c2
SMILES OpenEye OEToolkits 1.7.6 CS(=O)(=O)NC(c1cccc(c1)Cl)C(=O)NC(Cc2ccccc2)C(=O)NCC(=O)NCC=N
Canonical SMILES CACTVS 3.385 C[S](=O)(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCC=N)c2cccc(Cl)c2
Canonical SMILES OpenEye OEToolkits 1.7.6 [H]/N=C\CNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](c2cccc(c2)Cl)NS(=O)(=O)C

IUPAC InChI

InChI=1S/C22H26ClN5O5S/c1-34(32,33)28-20(16-8-5-9-17(23)13-16)22(31)27-18(12-15-6-3-2-4-7-15)21(30)26-14-19(29)25-11-10-24/h2-10,13,18,20,24,28H,11-12,14H2,1H3,(H,25,29)(H,26,30)(H,27,31)/b24-10-/t18-,20-/m0/s1

IUPAC InChI key

RAJSHKUFRQXBIW-SUWYLCKESA-N

Has sub-components

 3ER
3FO

wwPDB Information

Atom count

60 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

peptide-like

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-08-11

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned