Chemical Components in the PDB

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34X : Summary

Code

34X

One-letter code

X

Molecule name

1-(2-AMINO-4-PHENYLIMIDAZOL-1-YL)-3-(2-FLUOROPHENYL)UREA

Systematic names

ProgramVersionName
ACDLabs 12.01 1-(2-amino-4-phenyl-1H-imidazol-1-yl)-3-(2-fluorophenyl)urea
OpenEye OEToolkits 1.9.2 1-(2-azanyl-4-phenyl-imidazol-1-yl)-3-(2-fluorophenyl)urea

Formula

C16 H14 F N5 O

Formal charge

0

Molecular weight

311.314 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(Nn1cc(nc1N)c2ccccc2)Nc3ccccc3F
SMILES CACTVS 3.385 Nc1nc(cn1NC(=O)Nc2ccccc2F)c3ccccc3
SMILES OpenEye OEToolkits 1.9.2 c1ccc(cc1)c2cn(c(n2)N)NC(=O)Nc3ccccc3F
Canonical SMILES CACTVS 3.385 Nc1nc(cn1NC(=O)Nc2ccccc2F)c3ccccc3
Canonical SMILES OpenEye OEToolkits 1.9.2 c1ccc(cc1)c2cn(c(n2)N)NC(=O)Nc3ccccc3F

IUPAC InChI

InChI=1S/C16H14FN5O/c17-12-8-4-5-9-13(12)20-16(23)21-22-10-14(19-15(22)18)11-6-2-1-3-7-11/h1-10H,(H2,18,19)(H2,20,21,23)

IUPAC InChI key

FMZIYXRGFBYERG-UHFFFAOYSA-N
34X

wwPDB Information

Atom count

37 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-05-18

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned