Chemical Components in the PDB

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JPH : Summary

Code

JPH

One-letter code

X

Molecule name

2-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,3-triazol-1-yl]ethyl]-6-methyl-1~{H}-pyrimidin-4-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,3-triazol-1-yl]ethyl]-6-methyl-1~{H}-pyrimidin-4-one

Formula

C17 H17 N5 O3

Formal charge

0

Molecular weight

339.349 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC1=CC(=O)N=C(CCn2cc(nn2)c3ccc4OCCOc4c3)N1
SMILES OpenEye OEToolkits 2.0.7 CC1=CC(=O)N=C(N1)CCn2cc(nn2)c3ccc4c(c3)OCCO4
Canonical SMILES CACTVS 3.385 CC1=CC(=O)N=C(CCn2cc(nn2)c3ccc4OCCOc4c3)N1
Canonical SMILES OpenEye OEToolkits 2.0.7 CC1=CC(=O)N=C(N1)CCn2cc(nn2)c3ccc4c(c3)OCCO4

IUPAC InChI

InChI=1S/C17H17N5O3/c1-11-8-17(23)19-16(18-11)4-5-22-10-13(20-21-22)12-2-3-14-15(9-12)25-7-6-24-14/h2-3,8-10H,4-7H2,1H3,(H,18,19,23)

IUPAC InChI key

HUPUXSMUAITIDA-UHFFFAOYSA-N
JPH

wwPDB Information

Atom count

42 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-03-14

Last modified at

2020-02-14

Status

Released

Obsoleted

Not Assigned