Chemical Components in the PDB

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F18 : Summary

Code

F18

One-letter code

X

Molecule name

4-[(E)-(3,5-DIAMINO-1H-PYRAZOL-4-YL)DIAZENYL]PHENOL

Synonyms

CAN508

Systematic names

ProgramVersionName
ACDLabs 10.04 4-[(Z)-(3,5-diamino-1H-pyrazol-4-yl)diazenyl]phenol
OpenEye OEToolkits 1.5.0 4-[(3,5-diamino-1H-pyrazol-4-yl)diazenyl]phenol

Formula

C9 H10 N6 O

Formal charge

0

Molecular weight

218.215 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 N(=N\c1c(nnc1N)N)\c2ccc(O)cc2
SMILES CACTVS 3.385 Nc1[nH]nc(N)c1N=Nc2ccc(O)cc2
SMILES OpenEye OEToolkits 1.7.5 c1cc(ccc1N=Nc2c([nH]nc2N)N)O
Canonical SMILES CACTVS 3.385 Nc1[nH]nc(N)c1N=Nc2ccc(O)cc2
Canonical SMILES OpenEye OEToolkits 1.7.5 c1cc(ccc1/N=N\c2c([nH]nc2N)N)O

IUPAC InChI

InChI=1S/C9H10N6O/c10-8-7(9(11)15-14-8)13-12-5-1-3-6(16)4-2-5/h1-4,16H,(H5,10,11,14,15)/b13-12-

IUPAC InChI key

AYZRKFOEZQBUEA-SEYXRHQNSA-N
F18

wwPDB Information

Atom count

26 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-05-02

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned