Chemical Components in the PDB

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LSJ : Summary

Code

LSJ

One-letter code

X

Molecule name

N-{3-[(1Z)-1-(10-methoxydibenzo[b,e]oxepin-11(6H)-ylidene)propyl]phenyl}methanesulfonamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{3-[(1Z)-1-(10-methoxydibenzo[b,e]oxepin-11(6H)-ylidene)propyl]phenyl}methanesulfonamide
OpenEye OEToolkits 1.7.6 N-[3-[(1Z)-1-(10-methoxy-6H-benzo[c][1]benzoxepin-11-ylidene)propyl]phenyl]methanesulfonamide

Formula

C25 H25 N O4 S

Formal charge

0

Molecular weight

435.535 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(Nc1cccc(c1)/C(=C2/c4c(OCc3c2c(OC)ccc3)cccc4)CC)C
SMILES CACTVS 3.370 CCC(c1cccc(N[S](C)(=O)=O)c1)=C2c3ccccc3OCc4cccc(OC)c24
SMILES OpenEye OEToolkits 1.7.6 CCC(=C1c2ccccc2OCc3c1c(ccc3)OC)c4cccc(c4)NS(=O)(=O)C
Canonical SMILES CACTVS 3.370 CCC(\c1cccc(N[S](C)(=O)=O)c1)=C2/c3ccccc3OCc4cccc(OC)c24
Canonical SMILES OpenEye OEToolkits 1.7.6 CC/C(=C/1\c2ccccc2OCc3c1c(ccc3)OC)/c4cccc(c4)NS(=O)(=O)C

IUPAC InChI

InChI=1S/C25H25NO4S/c1-4-20(17-9-7-11-19(15-17)26-31(3,27)28)25-21-12-5-6-13-22(21)30-16-18-10-8-14-23(29-2)24(18)25/h5-15,26H,4,16H2,1-3H3/b25-20-

IUPAC InChI key

PHIKAOOZNGLKDI-QQTULTPQSA-N
LSJ

wwPDB Information

Atom count

56 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-08-14

Last modified at

2014-01-24

Status

Released

Obsoleted

Not Assigned