Chemical Components in the PDB

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H3N : Summary

Code

H3N

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C23 H17 N3 O2

Formal charge

0

Molecular weight

367.4 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cn1cc(cn1)c2ccc3occ(c4cccc(Oc5ccccc5)c4)c3n2
SMILES OpenEye OEToolkits 2.0.6 Cn1cc(cn1)c2ccc3c(n2)c(co3)c4cccc(c4)Oc5ccccc5
Canonical SMILES CACTVS 3.385 Cn1cc(cn1)c2ccc3occ(c4cccc(Oc5ccccc5)c4)c3n2
Canonical SMILES OpenEye OEToolkits 2.0.6 Cn1cc(cn1)c2ccc3c(n2)c(co3)c4cccc(c4)Oc5ccccc5

IUPAC InChI

InChI=1S/C23H17N3O2/c1-26-14-17(13-24-26)21-10-11-22-23(25-21)20(15-27-22)16-6-5-9-19(12-16)28-18-7-3-2-4-8-18/h2-15H,1H3

IUPAC InChI key

RDHFKBABHOAOCH-UHFFFAOYSA-N
H3N

wwPDB Information

Atom count

45 (28 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

2019-01-11

Status

Released

Obsoleted

Not Assigned