Chemical Components in the PDB

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47I : Summary

Code

47I

One-letter code

X

Molecule name

4-[3-(4-piperazin-4-ium-1-ylphenyl)-1H-indazol-6-yl]phenol

Synonyms

4-[3-(4-piperazin-1-ylphenyl)-1H-indazol-6-yl]phenol (uncharged compound's name)

Systematic names

ProgramVersionName
OpenEye OEToolkits 3.1.0.0 4-[3-(4-piperazin-4-ium-1-ylphenyl)-1~{H}-indazol-6-yl]phenol

Formula

C23 H23 N4 O

Formal charge

1

Molecular weight

371.455 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Oc1ccc(cc1)c2ccc3c([nH]nc3c4ccc(cc4)N5CC[NH2+]CC5)c2
SMILES OpenEye OEToolkits 3.1.0.0 c1cc(ccc1c2c3ccc(cc3[nH]n2)c4ccc(cc4)O)N5CC[NH2+]CC5
Canonical SMILES CACTVS 3.385 Oc1ccc(cc1)c2ccc3c([nH]nc3c4ccc(cc4)N5CC[NH2+]CC5)c2
Canonical SMILES OpenEye OEToolkits 3.1.0.0 c1cc(ccc1c2c3ccc(cc3[nH]n2)c4ccc(cc4)O)N5CC[NH2+]CC5
47I

wwPDB Information

Atom count

51 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-06-28

Last modified at

2021-11-26

Status

Released

Obsoleted

Not Assigned