Chemical Components in the PDB

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WRV : Summary

Code

WRV

One-letter code

X

Molecule name

N-(3-fluoro-4-methylphenyl)-N'-[(2S)-1-hydroxypropan-2-yl]urea

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(3-fluoro-4-methylphenyl)-N'-[(2S)-1-hydroxypropan-2-yl]urea
OpenEye OEToolkits 2.0.7 1-(3-fluoranyl-4-methyl-phenyl)-3-[(2~{S})-1-oxidanylpropan-2-yl]urea

Formula

C11 H15 F N2 O2

Formal charge

0

Molecular weight

226.247 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N(C(C)CO)C(Nc1ccc(c(c1)F)C)=O
SMILES CACTVS 3.385 C[CH](CO)NC(=O)Nc1ccc(C)c(F)c1
SMILES OpenEye OEToolkits 2.0.7 Cc1ccc(cc1F)NC(=O)NC(C)CO
Canonical SMILES CACTVS 3.385 C[C@@H](CO)NC(=O)Nc1ccc(C)c(F)c1
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1ccc(cc1F)NC(=O)N[C@@H](C)CO

IUPAC InChI

InChI=1S/C11H15FN2O2/c1-7-3-4-9(5-10(7)12)14-11(16)13-8(2)6-15/h3-5,8,15H,6H2,1-2H3,(H2,13,14,16)/t8-/m0/s1

IUPAC InChI key

ONARABRJRRBWJE-QMMMGPOBSA-N
WRV

wwPDB Information

Atom count

31 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-11-04

Last modified at

2021-01-08

Status

Released

Obsoleted

Not Assigned