Chemical Components in the PDB

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TPV : Summary

Code

TPV

One-letter code

X

Molecule name

N-(3-{(1R)-1-[(6R)-4-HYDROXY-2-OXO-6-PHENETHYL-6-PROPYL-5,6-DIHYDRO-2H-PYRAN-3-YL]PROPYL}PHENYL)-5-(TRIFLUOROMETHYL)-2-PYRIDINESULFONAMIDE

Synonyms

TIPRANAVIR

Systematic names

ProgramVersionName
ACDLabs 10.04 N-(3-{(1R)-1-[(6R)-4-hydroxy-2-oxo-6-(2-phenylethyl)-6-propyl-5,6-dihydro-2H-pyran-3-yl]propyl}phenyl)-5-(trifluoromethyl)pyridine-2-sulfonamide
OpenEye OEToolkits 1.5.0 N-[3-[(1R)-1-[(6R)-4-hydroxy-2-oxo-6-phenethyl-6-propyl-5H-pyran-3-yl]propyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide

Formula

C31 H33 F3 N2 O5 S

Formal charge

0

Molecular weight

602.664 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 FC(F)(F)c1ccc(nc1)S(=O)(=O)Nc2cccc(c2)C(C=3C(=O)OC(CCC)(CC=3O)CCc4ccccc4)CC
SMILES CACTVS 3.341 CCC[C]1(CCc2ccccc2)CC(=C([CH](CC)c3cccc(N[S](=O)(=O)c4ccc(cn4)C(F)(F)F)c3)C(=O)O1)O
SMILES OpenEye OEToolkits 1.5.0 CCCC1(CC(=C(C(=O)O1)C(CC)c2cccc(c2)NS(=O)(=O)c3ccc(cn3)C(F)(F)F)O)CCc4ccccc4
Canonical SMILES CACTVS 3.341 CCC[C@@]1(CCc2ccccc2)CC(=C([C@H](CC)c3cccc(N[S](=O)(=O)c4ccc(cn4)C(F)(F)F)c3)C(=O)O1)O
Canonical SMILES OpenEye OEToolkits 1.5.0 CCC[C@]1(CC(=C(C(=O)O1)[C@H](CC)c2cccc(c2)NS(=O)(=O)c3ccc(cn3)C(F)(F)F)O)CCc4ccccc4

IUPAC InChI

InChI=1S/C31H33F3N2O5S/c1-3-16-30(17-15-21-9-6-5-7-10-21)19-26(37)28(29(38)41-30)25(4-2)22-11-8-12-24(18-22)36-42(39,40)27-14-13-23(20-35-27)31(32,33)34/h5-14,18,20,25,36-37H,3-4,15-17,19H2,1-2H3/t25-,30-/m1/s1

IUPAC InChI key

SUJUHGSWHZTSEU-FYBSXPHGSA-N
TPV

wwPDB Information

Atom count

75 (42 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-10-06

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned