Chemical Components in the PDB

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18J : Summary

Code

18J

One-letter code

X

Molecule name

N-{4-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]phenyl}ethanesulfonamide

Synonyms

(E)-N-(4-(4-HYDROXY-3,5-DIMETHYLSTYRYL)ETHANESULFONAMIDE, bound form

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{4-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]phenyl}ethanesulfonamide
OpenEye OEToolkits 1.7.6 N-[4-[(E)-2-(3,5-dimethyl-4-oxidanyl-phenyl)ethenyl]phenyl]ethanesulfonamide

Formula

C18 H21 N O3 S

Formal charge

0

Molecular weight

331.429 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(Nc1ccc(cc1)\C=C\c2cc(c(O)c(c2)C)C)CC
SMILES CACTVS 3.370 CC[S](=O)(=O)Nc1ccc(cc1)C=Cc2cc(C)c(O)c(C)c2
SMILES OpenEye OEToolkits 1.7.6 CCS(=O)(=O)Nc1ccc(cc1)C=Cc2cc(c(c(c2)C)O)C
Canonical SMILES CACTVS 3.370 CC[S](=O)(=O)Nc1ccc(cc1)/C=C/c2cc(C)c(O)c(C)c2
Canonical SMILES OpenEye OEToolkits 1.7.6 CCS(=O)(=O)Nc1ccc(cc1)/C=C/c2cc(c(c(c2)C)O)C

IUPAC InChI

InChI=1S/C18H21NO3S/c1-4-23(21,22)19-17-9-7-15(8-10-17)5-6-16-11-13(2)18(20)14(3)12-16/h5-12,19-20H,4H2,1-3H3/b6-5+

IUPAC InChI key

ORNLONLBPQOYPF-AATRIKPKSA-N
18J

wwPDB Information

Atom count

44 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-11-01

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned