Chemical Components in the PDB

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GW3 : Summary

Code

GW3

One-letter code

X

Molecule name

7-(1-ETHYL-PROPYL)-7H-PYRROLO-[3,2-F]QUINAZOLINE-1,3-DIAMINE

Synonyms

GW345

Systematic names

ProgramVersionName
ACDLabs 10.04 7-(1-ethylpropyl)-7H-pyrrolo[3,2-f]quinazoline-1,3-diamine
OpenEye OEToolkits 1.5.0 7-pentan-3-ylpyrrolo[3,2-f]quinazoline-1,3-diamine

Formula

C15 H19 N5

Formal charge

0

Molecular weight

269.345 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 n3c2ccc1c(ccn1C(CC)CC)c2c(nc3N)N
SMILES CACTVS 3.341 CCC(CC)n1ccc2c1ccc3nc(N)nc(N)c23
SMILES OpenEye OEToolkits 1.5.0 CCC(CC)n1ccc2c1ccc3c2c(nc(n3)N)N
Canonical SMILES CACTVS 3.341 CCC(CC)n1ccc2c1ccc3nc(N)nc(N)c23
Canonical SMILES OpenEye OEToolkits 1.5.0 CCC(CC)n1ccc2c1ccc3c2c(nc(n3)N)N

IUPAC InChI

InChI=1S/C15H19N5/c1-3-9(4-2)20-8-7-10-12(20)6-5-11-13(10)14(16)19-15(17)18-11/h5-9H,3-4H2,1-2H3,(H4,16,17,18,19)

IUPAC InChI key

GCPJCLJGTVTGRF-UHFFFAOYSA-N
GW3

wwPDB Information

Atom count

39 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned