Chemical Components in the PDB

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H3H : Summary

Code

H3H

One-letter code

X

Molecule name

5-(1-methylpyrazol-4-yl)-3-(3-propan-2-yloxyphenyl)furo[3,2-b]pyridine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 5-(1-methylpyrazol-4-yl)-3-(3-propan-2-yloxyphenyl)furo[3,2-b]pyridine

Formula

C20 H19 N3 O2

Formal charge

0

Molecular weight

333.384 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(C)Oc1cccc(c1)c2coc3ccc(nc23)c4cnn(C)c4
SMILES OpenEye OEToolkits 2.0.6 CC(C)Oc1cccc(c1)c2coc3c2nc(cc3)c4cnn(c4)C
Canonical SMILES CACTVS 3.385 CC(C)Oc1cccc(c1)c2coc3ccc(nc23)c4cnn(C)c4
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(C)Oc1cccc(c1)c2coc3c2nc(cc3)c4cnn(c4)C

IUPAC InChI

InChI=1S/C20H19N3O2/c1-13(2)25-16-6-4-5-14(9-16)17-12-24-19-8-7-18(22-20(17)19)15-10-21-23(3)11-15/h4-13H,1-3H3

IUPAC InChI key

QSJHQGFGDSZWSD-UHFFFAOYSA-N
H3H

wwPDB Information

Atom count

44 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-11-14

Last modified at

2019-01-04

Status

Released

Obsoleted

Not Assigned