Chemical Components in the PDB

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6DZ : Summary

Code

6DZ

One-letter code

X

Molecule name

2-(furan-2-yl)-N~5~-[2-(4-methylpiperazin-1-yl)ethyl][1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine

Systematic names

ProgramVersionName
ACDLabs 12.01 2-(furan-2-yl)-N~5~-[2-(4-methylpiperazin-1-yl)ethyl][1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
OpenEye OEToolkits 2.0.4 2-(furan-2-yl)-~{N}5-[2-(4-methylpiperazin-1-yl)ethyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine

Formula

C15 H21 N9 O

Formal charge

0

Molecular weight

343.387 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n1c(nn3c1nc(NCCN2CCN(C)CC2)nc3N)c4ccco4
SMILES CACTVS 3.385 CN1CCN(CCNc2nc(N)n3nc(nc3n2)c4occc4)CC1
SMILES OpenEye OEToolkits 2.0.4 CN1CCN(CC1)CCNc2nc(n3c(n2)nc(n3)c4ccco4)N
Canonical SMILES CACTVS 3.385 CN1CCN(CCNc2nc(N)n3nc(nc3n2)c4occc4)CC1
Canonical SMILES OpenEye OEToolkits 2.0.4 CN1CCN(CC1)CCNc2nc(n3c(n2)nc(n3)c4ccco4)N

IUPAC InChI

InChI=1S/C15H21N9O/c1-22-6-8-23(9-7-22)5-4-17-14-19-13(16)24-15(20-14)18-12(21-24)11-3-2-10-25-11/h2-3,10H,4-9H2,1H3,(H3,16,17,18,19,20,21)

IUPAC InChI key

NLHRMBTYEDTOKC-UHFFFAOYSA-N
6DZ

wwPDB Information

Atom count

46 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-03-18

Last modified at

2016-06-24

Status

Released

Obsoleted

Not Assigned