Chemical Components in the PDB

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6DV : Summary

Code

6DV

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C20 H21 F2 N9 O

Formal charge

0

Molecular weight

441.437 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C4N(CCN(CCNc3nc(N)n1c(nc(n1)c2ccco2)n3)C4)c5ccc(cc5F)F
SMILES CACTVS 3.385 Nc1nc(NCCN2CCN(CC2)c3ccc(F)cc3F)nc4nc(nn14)c5occc5
SMILES OpenEye OEToolkits 2.0.4 c1cc(oc1)c2nc3nc(nc(n3n2)N)NCCN4CCN(CC4)c5ccc(cc5F)F
Canonical SMILES CACTVS 3.385 Nc1nc(NCCN2CCN(CC2)c3ccc(F)cc3F)nc4nc(nn14)c5occc5
Canonical SMILES OpenEye OEToolkits 2.0.4 c1cc(oc1)c2nc3nc(nc(n3n2)N)NCCN4CCN(CC4)c5ccc(cc5F)F

IUPAC InChI

InChI=1S/C20H21F2N9O/c21-13-3-4-15(14(22)12-13)30-9-7-29(8-10-30)6-5-24-19-26-18(23)31-20(27-19)25-17(28-31)16-2-1-11-32-16/h1-4,11-12H,5-10H2,(H3,23,24,25,26,27,28)

IUPAC InChI key

NJQVZARFMYPNOT-UHFFFAOYSA-N
6DV

wwPDB Information

Atom count

53 (32 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