Chemical Components in the PDB

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3O1 : Summary

Code

3O1

One-letter code

X

Molecule name

tert-butyl 4-(4-sulfamoylphenoxy)butylcarbamate

Synonyms

tert-butyl 6-(4-sulfamoylphenoxy)hexylcarbamate

Systematic names

ProgramVersionName
ACDLabs 12.01 tert-butyl [4-(4-sulfamoylphenoxy)butyl]carbamate
OpenEye OEToolkits 1.7.6 tert-butyl N-[4-(4-sulfamoylphenoxy)butyl]carbamate

Formula

C15 H24 N2 O5 S

Formal charge

0

Molecular weight

344.426 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(N)c1ccc(OCCCCNC(=O)OC(C)(C)C)cc1
SMILES CACTVS 3.385 CC(C)(C)OC(=O)NCCCCOc1ccc(cc1)[S](N)(=O)=O
SMILES OpenEye OEToolkits 1.7.6 CC(C)(C)OC(=O)NCCCCOc1ccc(cc1)S(=O)(=O)N
Canonical SMILES CACTVS 3.385 CC(C)(C)OC(=O)NCCCCOc1ccc(cc1)[S](N)(=O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(C)(C)OC(=O)NCCCCOc1ccc(cc1)S(=O)(=O)N

IUPAC InChI

InChI=1S/C15H24N2O5S/c1-15(2,3)22-14(18)17-10-4-5-11-21-12-6-8-13(9-7-12)23(16,19)20/h6-9H,4-5,10-11H2,1-3H3,(H,17,18)(H2,16,19,20)

IUPAC InChI key

ULDQAZFJSXNRJO-UHFFFAOYSA-N
3O1

wwPDB Information

Atom count

47 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-09-26

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned