Chemical Components in the PDB

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1W4 : Summary

Code

1W4

One-letter code

X

Molecule name

S-(4-fluorophenyl) 3-(dimethylamino)-5-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]benzenecarbothioate

Systematic names

ProgramVersionName
ACDLabs 12.01 S-(4-fluorophenyl) 3-(dimethylamino)-5-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]benzenecarbothioate
OpenEye OEToolkits 1.7.6 S-(4-fluorophenyl) 3-(dimethylamino)-5-[(E)-2-(3,5-dimethyl-4-oxidanyl-phenyl)ethenyl]benzenecarbothioate

Formula

C25 H24 F N O2 S

Formal charge

0

Molecular weight

421.527 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(Sc1ccc(F)cc1)c3cc(\C=C\c2cc(c(O)c(c2)C)C)cc(N(C)C)c3
SMILES CACTVS 3.385 CN(C)c1cc(C=Cc2cc(C)c(O)c(C)c2)cc(c1)C(=O)Sc3ccc(F)cc3
SMILES OpenEye OEToolkits 1.7.6 Cc1cc(cc(c1O)C)C=Cc2cc(cc(c2)N(C)C)C(=O)Sc3ccc(cc3)F
Canonical SMILES CACTVS 3.385 CN(C)c1cc(/C=C/c2cc(C)c(O)c(C)c2)cc(c1)C(=O)Sc3ccc(F)cc3
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1cc(cc(c1O)C)/C=C/c2cc(cc(c2)N(C)C)C(=O)Sc3ccc(cc3)F

IUPAC InChI

InChI=1S/C25H24FNO2S/c1-16-11-18(12-17(2)24(16)28)5-6-19-13-20(15-22(14-19)27(3)4)25(29)30-23-9-7-21(26)8-10-23/h5-15,28H,1-4H3/b6-5+

IUPAC InChI key

HDIQCNNYMZBHKA-AATRIKPKSA-N
1W4

wwPDB Information

Atom count

54 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-06-27

Last modified at

2013-09-27

Status

Released

Obsoleted

Not Assigned