Chemical Components in the PDB

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FFH : Summary

Code

FFH

One-letter code

X

Molecule name

3-[2-[2-[2-[2-(aminomethyloxy)ethoxy]ethoxy]ethoxy]ethoxy]-~{N}-[4-[4-[(4-sulfamoylphenyl)carbamoylamino]phenoxy]butyl]propanamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 3-[2-[2-[2-[2-(aminomethyloxy)ethoxy]ethoxy]ethoxy]ethoxy]-~{N}-[4-[4-[(4-sulfamoylphenyl)carbamoylamino]phenoxy]butyl]propanamide

Formula

C29 H45 N5 O10 S

Formal charge

0

Molecular weight

655.76 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 NCOCCOCCOCCOCCOCCC(=O)NCCCCOc1ccc(NC(=O)Nc2ccc(cc2)[S](N)(=O)=O)cc1
SMILES OpenEye OEToolkits 2.0.6 c1cc(ccc1NC(=O)Nc2ccc(cc2)S(=O)(=O)N)OCCCCNC(=O)CCOCCOCCOCCOCCOCN
Canonical SMILES CACTVS 3.385 NCOCCOCCOCCOCCOCCC(=O)NCCCCOc1ccc(NC(=O)Nc2ccc(cc2)[S](N)(=O)=O)cc1
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(ccc1NC(=O)Nc2ccc(cc2)S(=O)(=O)N)OCCCCNC(=O)CCOCCOCCOCCOCCOCN

IUPAC InChI

InChI=1S/C29H45N5O10S/c30-23-43-22-21-42-20-19-41-18-17-40-16-15-39-14-11-28(35)32-12-1-2-13-44-26-7-3-24(4-8-26)33-29(36)34-25-5-9-27(10-6-25)45(31,37)38/h3-10H,1-2,11-23,30H2,(H,32,35)(H2,31,37,38)(H2,33,34,36)

IUPAC InChI key

UDWQBPJNUHSQMR-UHFFFAOYSA-N
FFH

wwPDB Information

Atom count

90 (45 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-06-27

Last modified at

2019-05-03

Status

Released

Obsoleted

Not Assigned