Chemical Components in the PDB

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X67 : Summary

Code

X67

One-letter code

X

Molecule name

2-(4,6-diamino-1,3,5-triazin-2-yl)-4-fluorophenol

Systematic names

ProgramVersionName
ACDLabs 12.01 2-(4,6-diamino-1,3,5-triazin-2-yl)-4-fluorophenol
OpenEye OEToolkits 1.7.0 2-[4,6-bis(azanyl)-1,3,5-triazin-2-yl]-4-fluoro-phenol

Formula

C9 H8 F N5 O

Formal charge

0

Molecular weight

221.191 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Fc1cc(c(O)cc1)c2nc(nc(n2)N)N
SMILES CACTVS 3.370 Nc1nc(N)nc(n1)c2cc(F)ccc2O
SMILES OpenEye OEToolkits 1.7.0 c1cc(c(cc1F)c2nc(nc(n2)N)N)O
Canonical SMILES CACTVS 3.370 Nc1nc(N)nc(n1)c2cc(F)ccc2O
Canonical SMILES OpenEye OEToolkits 1.7.0 c1cc(c(cc1F)c2nc(nc(n2)N)N)O

IUPAC InChI

InChI=1S/C9H8FN5O/c10-4-1-2-6(16)5(3-4)7-13-8(11)15-9(12)14-7/h1-3,16H,(H4,11,12,13,14,15)

IUPAC InChI key

LESNOWHOOHPPHR-UHFFFAOYSA-N
X67

wwPDB Information

Atom count

24 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-03-11

Last modified at

2012-08-03

Status

Released

Obsoleted

Not Assigned