Chemical Components in the PDB

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VDN : Summary

Code

VDN

One-letter code

X

Molecule name

2-{2-ETHOXY-5-[(4-ETHYLPIPERAZIN-1-YL)SULFONYL]PHENYL}-5-METHYL-7-PROPYLIMIDAZO[5,1-F][1,2,4]TRIAZIN-4(1H)-ONE

Synonyms

VARDENAFIL, LEVITRA

Systematic names

ProgramVersionName
ACDLabs 10.04 2-{2-ethoxy-5-[(4-ethylpiperazin-1-yl)sulfonyl]phenyl}-5-methyl-7-propylimidazo[5,1-f][1,2,4]triazin-4(1H)-one
OpenEye OEToolkits 1.5.0 2-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonyl-phenyl]-5-methyl-7-propyl-1H-imidazo[5,1-f][1,2,4]triazin-4-one

Formula

C23 H32 N6 O4 S

Formal charge

0

Molecular weight

488.603 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C2N=C(Nn1c(nc(c12)C)CCC)c3cc(ccc3OCC)S(=O)(=O)N4CCN(CC)CC4
SMILES CACTVS 3.341 CCCc1nc(C)c2n1NC(=NC2=O)c3cc(ccc3OCC)[S](=O)(=O)N4CCN(CC)CC4
SMILES OpenEye OEToolkits 1.5.0 CCCc1nc(c2n1NC(=NC2=O)c3cc(ccc3OCC)S(=O)(=O)N4CCN(CC4)CC)C
Canonical SMILES CACTVS 3.341 CCCc1nc(C)c2n1NC(=NC2=O)c3cc(ccc3OCC)[S](=O)(=O)N4CCN(CC)CC4
Canonical SMILES OpenEye OEToolkits 1.5.0 CCCc1nc(c2n1NC(=NC2=O)c3cc(ccc3OCC)S(=O)(=O)N4CCN(CC4)CC)C

IUPAC InChI

InChI=1S/C23H32N6O4S/c1-5-8-20-24-16(4)21-23(30)25-22(26-29(20)21)18-15-17(9-10-19(18)33-7-3)34(31,32)28-13-11-27(6-2)12-14-28/h9-10,15H,5-8,11-14H2,1-4H3,(H,25,26,30)

IUPAC InChI key

SECKRCOLJRRGGV-UHFFFAOYSA-N
VDN

wwPDB Information

Atom count

66 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-07-10

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned