Chemical Components in the PDB

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F1W : Summary

Code

F1W

One-letter code

X

Molecule name

4-~{tert}-butyl-~{N}-[[4-[5-(dimethylamino)pentanoylamino]phenyl]carbamothioyl]benzamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 4-~{tert}-butyl-~{N}-[[4-[5-(dimethylamino)pentanoylamino]phenyl]carbamothioyl]benzamide

Formula

C25 H34 N4 O2 S

Formal charge

0

Molecular weight

454.628 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CN(C)CCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(cc2)C(C)(C)C)cc1
SMILES OpenEye OEToolkits 2.0.6 CC(C)(C)c1ccc(cc1)C(=O)NC(=S)Nc2ccc(cc2)NC(=O)CCCCN(C)C
Canonical SMILES CACTVS 3.385 CN(C)CCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(cc2)C(C)(C)C)cc1
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(C)(C)c1ccc(cc1)C(=O)NC(=S)Nc2ccc(cc2)NC(=O)CCCCN(C)C

IUPAC InChI

InChI=1S/C25H34N4O2S/c1-25(2,3)19-11-9-18(10-12-19)23(31)28-24(32)27-21-15-13-20(14-16-21)26-22(30)8-6-7-17-29(4)5/h9-16H,6-8,17H2,1-5H3,(H,26,30)(H2,27,28,31,32)

IUPAC InChI key

BVJSXSQRIUSRCO-UHFFFAOYSA-N
F1W

wwPDB Information

Atom count

66 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-05-17

Last modified at

2019-11-22

Status

Released

Obsoleted

Not Assigned