Chemical Components in the PDB

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FXE : Summary

Code

FXE

One-letter code

X

Molecule name

1-(4-methoxy-1-methyl-indazol-3-yl)-3-(2-methoxyphenyl)urea

Systematic names

ProgramVersionName
ACDLabs 12.01 1-(4-methoxy-1-methyl-1H-indazol-3-yl)-3-(2-methoxyphenyl)urea
OpenEye OEToolkits 1.9.2 1-(4-methoxy-1-methyl-indazol-3-yl)-3-(2-methoxyphenyl)urea

Formula

C17 H18 N4 O3

Formal charge

0

Molecular weight

326.35 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(Nc1ccccc1OC)Nc3nn(c2cccc(OC)c23)C
SMILES CACTVS 3.385 COc1ccccc1NC(=O)Nc2nn(C)c3cccc(OC)c23
SMILES OpenEye OEToolkits 1.9.2 Cn1c2cccc(c2c(n1)NC(=O)Nc3ccccc3OC)OC
Canonical SMILES CACTVS 3.385 COc1ccccc1NC(=O)Nc2nn(C)c3cccc(OC)c23
Canonical SMILES OpenEye OEToolkits 1.9.2 Cn1c2cccc(c2c(n1)NC(=O)Nc3ccccc3OC)OC

IUPAC InChI

InChI=1S/C17H18N4O3/c1-21-12-8-6-10-14(24-3)15(12)16(20-21)19-17(22)18-11-7-4-5-9-13(11)23-2/h4-10H,1-3H3,(H2,18,19,20,22)

IUPAC InChI key

JTBMRDKIPGSWTG-UHFFFAOYSA-N
FXE

wwPDB Information

Atom count

42 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-05-17

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned