Chemical Components in the PDB

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VIA : Summary

Code

VIA

One-letter code

X

Molecule name

5-{2-ETHOXY-5-[(4-METHYLPIPERAZIN-1-YL)SULFONYL]PHENYL}-1-METHYL-3-PROPYL-1H,6H,7H-PYRAZOLO[4,3-D]PYRIMIDIN-7-ONE

Synonyms

SILDENAFIL, VIAGRA

Systematic names

ProgramVersionName
ACDLabs 10.04 5-{2-ethoxy-5-[(4-methylpiperazin-1-yl)sulfonyl]phenyl}-1-methyl-3-propyl-1,6-dihydro-7H-pyrazolo[4,3-d]pyrimidin-7-one
OpenEye OEToolkits 1.5.0 5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonyl-phenyl]-1-methyl-3-propyl-6H-pyrazolo[5,4-e]pyrimidin-7-one

Formula

C22 H30 N6 O4 S

Formal charge

0

Molecular weight

474.576 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=S(=O)(N1CCN(C)CC1)c4cc(C2=Nc3c(C(=O)N2)n(nc3CCC)C)c(OCC)cc4
SMILES CACTVS 3.341 CCCc1nn(C)c2C(=O)NC(=Nc12)c3cc(ccc3OCC)[S](=O)(=O)N4CCN(C)CC4
SMILES OpenEye OEToolkits 1.5.0 CCCc1c2c(n(n1)C)C(=O)NC(=N2)c3cc(ccc3OCC)S(=O)(=O)N4CCN(CC4)C
Canonical SMILES CACTVS 3.341 CCCc1nn(C)c2C(=O)NC(=Nc12)c3cc(ccc3OCC)[S](=O)(=O)N4CCN(C)CC4
Canonical SMILES OpenEye OEToolkits 1.5.0 CCCc1c2c(n(n1)C)C(=O)NC(=N2)c3cc(ccc3OCC)S(=O)(=O)N4CCN(CC4)C

IUPAC InChI

InChI=1S/C22H30N6O4S/c1-5-7-17-19-20(27(4)25-17)22(29)24-21(23-19)16-14-15(8-9-18(16)32-6-2)33(30,31)28-12-10-26(3)11-13-28/h8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,29)

IUPAC InChI key

BNRNXUUZRGQAQC-UHFFFAOYSA-N
VIA

wwPDB Information

Atom count

63 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-05-07

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned