Chemical Components in the PDB

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E33 : Summary

Code

E33

One-letter code

X

Molecule name

(8~{a}~{R},12~{a}~{S},13~{a}~{R})-12-ethylsulfonyl-3-methoxy-5,6,8,8~{a},9,10,11,12~{a},13,13~{a}-decahydroisoquinolino[2,1-g][1,6]naphthyridine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (8~{a}~{R},12~{a}~{S},13~{a}~{R})-12-ethylsulfonyl-3-methoxy-5,6,8,8~{a},9,10,11,12~{a},13,13~{a}-decahydroisoquinolino[2,1-g][1,6]naphthyridine

Formula

C19 H28 N2 O3 S

Formal charge

0

Molecular weight

364.502 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC[S](=O)(=O)N1CCC[CH]2CN3CCc4cc(OC)ccc4[CH]3C[CH]12
SMILES OpenEye OEToolkits 2.0.7 CCS(=O)(=O)N1CCCC2C1CC3c4ccc(cc4CCN3C2)OC
Canonical SMILES CACTVS 3.385 CC[S](=O)(=O)N1CCC[C@@H]2CN3CCc4cc(OC)ccc4[C@H]3C[C@H]12
Canonical SMILES OpenEye OEToolkits 2.0.7 CCS(=O)(=O)N1CCC[C@H]2[C@@H]1C[C@@H]3c4ccc(cc4CCN3C2)OC

IUPAC InChI

InChI=1S/C19H28N2O3S/c1-3-25(22,23)21-9-4-5-15-13-20-10-8-14-11-16(24-2)6-7-17(14)19(20)12-18(15)21/h6-7,11,15,18-19H,3-5,8-10,12-13H2,1-2H3/t15-,18+,19-/m1/s1

IUPAC InChI key

UMGBFFAJXFXOIL-AYOQOUSVSA-N
E33

wwPDB Information

Atom count

53 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-10-03

Last modified at

2019-11-29

Status

Released

Obsoleted

Not Assigned