Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

KEE : Summary

Code

KEE

One-letter code

X

Molecule name

(1R,2R,3R)-2-[4-(1,3-oxazol-5-yl)phenyl]-N-oxidanyl-3-phenyl-cyclopropane-1-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (1R,2R,3R)-N-hydroxy-2-[4-(1,3-oxazol-5-yl)phenyl]-3-phenylcyclopropanecarboxamide
OpenEye OEToolkits 1.9.2 (1R,2R,3R)-2-[4-(1,3-oxazol-5-yl)phenyl]-N-oxidanyl-3-phenyl-cyclopropane-1-carboxamide

Formula

C19 H16 N2 O3

Formal charge

0

Molecular weight

320.342 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NO)C4C(c1ccccc1)C4c3ccc(c2ocnc2)cc3
SMILES CACTVS 3.385 ONC(=O)[CH]1[CH]([CH]1c2ccc(cc2)c3ocnc3)c4ccccc4
SMILES OpenEye OEToolkits 1.9.2 c1ccc(cc1)C2C(C2C(=O)NO)c3ccc(cc3)c4cnco4
Canonical SMILES CACTVS 3.385 ONC(=O)[C@@H]1[C@@H]([C@H]1c2ccc(cc2)c3ocnc3)c4ccccc4
Canonical SMILES OpenEye OEToolkits 1.9.2 c1ccc(cc1)[C@@H]2[C@H]([C@@H]2C(=O)NO)c3ccc(cc3)c4cnco4

IUPAC InChI

InChI=1S/C19H16N2O3/c22-19(21-23)18-16(13-4-2-1-3-5-13)17(18)14-8-6-12(7-9-14)15-10-20-11-24-15/h1-11,16-18,23H,(H,21,22)/t16-,17-,18-/m1/s1

IUPAC InChI key

PYWCXCBMYMFPTR-KZNAEPCWSA-N
KEE

wwPDB Information

Atom count

40 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-10-17

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned