Chemical Components in the PDB

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TFN : Summary

Code

TFN

One-letter code

X

Molecule name

N-(benzylsulfonyl)-O-tert-butyl-D-seryl-N-(4-carbamimidoylbenzyl)glycinamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(benzylsulfonyl)-O-tert-butyl-D-seryl-N-(4-carbamimidoylbenzyl)glycinamide
OpenEye OEToolkits 1.7.6 (2R)-N-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxidanylidene-ethyl]-3-[(2-methylpropan-2-yl)oxy]-2-[(phenylmethyl)sulfonylamino]propanamide

Formula

C24 H33 N5 O5 S

Formal charge

0

Molecular weight

503.614 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(NC(C(=O)NCC(=O)NCc1ccc(C(=[N@H])N)cc1)COC(C)(C)C)Cc2ccccc2
SMILES CACTVS 3.370 CC(C)(C)OC[CH](N[S](=O)(=O)Cc1ccccc1)C(=O)NCC(=O)NCc2ccc(cc2)C(N)=N
SMILES OpenEye OEToolkits 1.7.6 CC(C)(C)OCC(C(=O)NCC(=O)NCc1ccc(cc1)C(=N)N)NS(=O)(=O)Cc2ccccc2
Canonical SMILES CACTVS 3.370 CC(C)(C)OC[C@@H](N[S](=O)(=O)Cc1ccccc1)C(=O)NCC(=O)NCc2ccc(cc2)C(N)=N
Canonical SMILES OpenEye OEToolkits 1.7.6 [H]/N=C(/c1ccc(cc1)CNC(=O)CNC(=O)[C@@H](COC(C)(C)C)NS(=O)(=O)Cc2ccccc2)\N

IUPAC InChI

InChI=1S/C24H33N5O5S/c1-24(2,3)34-15-20(29-35(32,33)16-18-7-5-4-6-8-18)23(31)28-14-21(30)27-13-17-9-11-19(12-10-17)22(25)26/h4-12,20,29H,13-16H2,1-3H3,(H3,25,26)(H,27,30)(H,28,31)/t20-/m1/s1

IUPAC InChI key

NAEBSNBHOZLKPM-HXUWFJFHSA-N

Has sub-components

 PMS , 3PM , GLY , 00S
TFN

wwPDB Information

Atom count

68 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

PEPTIDE-LIKE

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-11-18

Last modified at

2012-01-11

Status

Released

Obsoleted

Not Assigned