Chemical Components in the PDB

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R5V : Summary

Code

R5V

One-letter code

X

Molecule name

N-{(1R)-2-(hydroxyamino)-2-oxo-1-[4-(1H-pyrazol-1-yl)phenyl]ethyl}-2,2-dimethylpropanamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{(1R)-2-(hydroxyamino)-2-oxo-1-[4-(1H-pyrazol-1-yl)phenyl]ethyl}-2,2-dimethylpropanamide
OpenEye OEToolkits 1.7.6 2,2-dimethyl-N-[(1R)-2-(oxidanylamino)-2-oxidanylidene-1-(4-pyrazol-1-ylphenyl)ethyl]propanamide

Formula

C16 H20 N4 O3

Formal charge

0

Molecular weight

316.355 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NO)C(c1ccc(cc1)n2nccc2)NC(=O)C(C)(C)C
SMILES CACTVS 3.385 CC(C)(C)C(=O)N[CH](C(=O)NO)c1ccc(cc1)n2cccn2
SMILES OpenEye OEToolkits 1.7.6 CC(C)(C)C(=O)NC(c1ccc(cc1)n2cccn2)C(=O)NO
Canonical SMILES CACTVS 3.385 CC(C)(C)C(=O)N[C@@H](C(=O)NO)c1ccc(cc1)n2cccn2
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(C)(C)C(=O)N[C@H](c1ccc(cc1)n2cccn2)C(=O)NO

IUPAC InChI

InChI=1S/C16H20N4O3/c1-16(2,3)15(22)18-13(14(21)19-23)11-5-7-12(8-6-11)20-10-4-9-17-20/h4-10,13,23H,1-3H3,(H,18,22)(H,19,21)/t13-/m1/s1

IUPAC InChI key

CUWFEJVIZZQNCM-CYBMUJFWSA-N
R5V

wwPDB Information

Atom count

43 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-09-05

Last modified at

2014-10-24

Status

Released

Obsoleted

Not Assigned