Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

QCP : Summary

Code

QCP

One-letter code

X

Molecule name

AR-42

Synonyms

N-hydroxy-4-{[(2S)-3-methyl-2-phenylbutanoyl]amino}benzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-hydroxy-4-{[(2S)-3-methyl-2-phenylbutanoyl]amino}benzamide
OpenEye OEToolkits 2.0.7 4-[[(2~{S})-3-methyl-2-phenyl-butanoyl]amino]-~{N}-oxidanyl-benzamide

Formula

C18 H20 N2 O3

Formal charge

0

Molecular weight

312.363 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(C)(C(c1ccccc1)C(Nc2ccc(C(NO)=O)cc2)=O)C
SMILES CACTVS 3.385 CC(C)[CH](C(=O)Nc1ccc(cc1)C(=O)NO)c2ccccc2
SMILES OpenEye OEToolkits 2.0.7 CC(C)C(c1ccccc1)C(=O)Nc2ccc(cc2)C(=O)NO
Canonical SMILES CACTVS 3.385 CC(C)[C@H](C(=O)Nc1ccc(cc1)C(=O)NO)c2ccccc2
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)[C@@H](c1ccccc1)C(=O)Nc2ccc(cc2)C(=O)NO

IUPAC InChI

InChI=1S/C18H20N2O3/c1-12(2)16(13-6-4-3-5-7-13)18(22)19-15-10-8-14(9-11-15)17(21)20-23/h3-12,16,23H,1-2H3,(H,19,22)(H,20,21)/t16-/m0/s1

IUPAC InChI key

LAMIXXKAWNLXOC-INIZCTEOSA-N
QCP

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

2019-10-16

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned