Chemical Components in the PDB

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F21 : Summary

Code

F21

One-letter code

X

Molecule name

(3R)-3-(FLUOROMETHYL)-7-(THIOMORPHOLIN-4-YLSULFONYL)-1,2,3,4-TETRAHYDROISOQUINOLINE

Systematic names

ProgramVersionName
ACDLabs 10.04 (3R)-3-(fluoromethyl)-7-(thiomorpholin-4-ylsulfonyl)-1,2,3,4-tetrahydroisoquinoline
OpenEye OEToolkits 1.5.0 (3R)-3-(fluoromethyl)-7-thiomorpholin-4-ylsulfonyl-1,2,3,4-tetrahydroisoquinoline

Formula

C14 H19 F N2 O2 S2

Formal charge

0

Molecular weight

330.441 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=S(=O)(N1CCSCC1)c2ccc3c(c2)CNC(CF)C3
SMILES CACTVS 3.341 FC[CH]1Cc2ccc(cc2CN1)[S](=O)(=O)N3CCSCC3
SMILES OpenEye OEToolkits 1.5.0 c1cc2c(cc1S(=O)(=O)N3CCSCC3)CNC(C2)CF
Canonical SMILES CACTVS 3.341 FC[C@H]1Cc2ccc(cc2CN1)[S](=O)(=O)N3CCSCC3
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc2c(cc1S(=O)(=O)N3CCSCC3)CN[C@H](C2)CF

IUPAC InChI

InChI=1S/C14H19FN2O2S2/c15-9-13-7-11-1-2-14(8-12(11)10-16-13)21(18,19)17-3-5-20-6-4-17/h1-2,8,13,16H,3-7,9-10H2/t13-/m1/s1

IUPAC InChI key

SBUKSNPHYWXCDG-CYBMUJFWSA-N
F21

wwPDB Information

Atom count

40 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-03-03

Last modified at

2021-03-13

Status

Released

Obsoleted

Not Assigned