Chemical Components in the PDB

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H6W : Summary

Code

H6W

One-letter code

X

Molecule name

~{N}-[3-(1,3-benzodioxol-5-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-~{N}',~{N}'-dimethyl-propane-1,3-diamine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 ~{N}-[3-(1,3-benzodioxol-5-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-~{N}',~{N}'-dimethyl-propane-1,3-diamine

Formula

C18 H21 N5 O2

Formal charge

0

Molecular weight

339.392 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CN(C)CCCNc1ccn2ncc(c3ccc4OCOc4c3)c2n1
SMILES OpenEye OEToolkits 2.0.6 CN(C)CCCNc1ccn2c(n1)c(cn2)c3ccc4c(c3)OCO4
Canonical SMILES CACTVS 3.385 CN(C)CCCNc1ccn2ncc(c3ccc4OCOc4c3)c2n1
Canonical SMILES OpenEye OEToolkits 2.0.6 CN(C)CCCNc1ccn2c(n1)c(cn2)c3ccc4c(c3)OCO4

IUPAC InChI

InChI=1S/C18H21N5O2/c1-22(2)8-3-7-19-17-6-9-23-18(21-17)14(11-20-23)13-4-5-15-16(10-13)25-12-24-15/h4-6,9-11H,3,7-8,12H2,1-2H3,(H,19,21)

IUPAC InChI key

DQYRQFLRDJTHQM-UHFFFAOYSA-N
H6W

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

2018-11-19

Last modified at

2020-03-06

Status

Released

Obsoleted

Not Assigned