Chemical Components in the PDB

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9F4 : Summary

Code

9F4

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C20 H16 F N3 O2

Formal charge

0

Molecular weight

349.358 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NO)C4C(c1ccccc1)C4c3ccc(c2ncc(F)cn2)cc3
SMILES CACTVS 3.385 ONC(=O)[CH]1[CH]([CH]1c2ccc(cc2)c3ncc(F)cn3)c4ccccc4
SMILES OpenEye OEToolkits 1.9.2 c1ccc(cc1)C2C(C2C(=O)NO)c3ccc(cc3)c4ncc(cn4)F
Canonical SMILES CACTVS 3.385 ONC(=O)[C@@H]1[C@@H]([C@H]1c2ccc(cc2)c3ncc(F)cn3)c4ccccc4
Canonical SMILES OpenEye OEToolkits 1.9.2 c1ccc(cc1)[C@@H]2[C@H]([C@@H]2C(=O)NO)c3ccc(cc3)c4ncc(cn4)F

IUPAC InChI

InChI=1S/C20H16FN3O2/c21-15-10-22-19(23-11-15)14-8-6-13(7-9-14)17-16(18(17)20(25)24-26)12-4-2-1-3-5-12/h1-11,16-18,26H,(H,24,25)/t16-,17-,18-/m1/s1

IUPAC InChI key

QHCRWOYXPXJUJS-KZNAEPCWSA-N
9F4

wwPDB Information

Atom count

42 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-10-16

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned