Chemical Components in the PDB

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3F1 : Summary

Code

3F1

One-letter code

X

Molecule name

N-{[4-(benzyloxy)phenyl](methyl)-lambda~4~-sulfanylidene}-4-methylbenzenesulfonamide

Synonyms

N-{[4-(benzyloxy)phenyl](methyl)-lambda}-4-methylbenzenesulfonamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.6.1 4-methyl-N-[(R)-methyl-(4-phenylmethoxyphenyl)-$l^{4}-sulfanylidene]benzenesulfonamide

Formula

C21 H21 N O3 S2

Formal charge

0

Molecular weight

399.526 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.352 Cc1ccc(cc1)[S](=O)(=O)N=[S](C)c2ccc(OCc3ccccc3)cc2
SMILES OpenEye OEToolkits 1.7.0 Cc1ccc(cc1)S(=O)(=O)N=S(C)c2ccc(cc2)OCc3ccccc3
Canonical SMILES CACTVS 3.352 Cc1ccc(cc1)[S](=O)(=O)N=[S@](C)c2ccc(OCc3ccccc3)cc2
Canonical SMILES OpenEye OEToolkits 1.7.0 Cc1ccc(cc1)S(=O)(=O)N=[S@](C)c2ccc(cc2)OCc3ccccc3

IUPAC InChI

InChI=1S/C21H21NO3S2/c1-17-8-14-21(15-9-17)27(23,24)22-26(2)20-12-10-19(11-13-20)25-16-18-6-4-3-5-7-18/h3-15H,16H2,1-2H3/t26-/m1/s1

IUPAC InChI key

IMUPOWQOXOCVBN-AREMUKBSSA-N
3F1

wwPDB Information

Atom count

48 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-01-18

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned