Chemical Components in the PDB

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BHM : Summary

Code

BHM

One-letter code

X

Molecule name

(R)-3-BROMO-2-HYDROXY-2-METHYL-N-[4-NITRO-3-(TRIFLUOROMETHYL)PHENYL]PROPANAMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 (2R)-3-bromo-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
OpenEye OEToolkits 1.5.0 (2R)-3-bromo-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide

Formula

C11 H10 Br F3 N2 O4

Formal charge

0

Molecular weight

371.107 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(Nc1cc(c(cc1)[N+]([O-])=O)C(F)(F)F)C(O)(C)CBr
SMILES CACTVS 3.341 C[C](O)(CBr)C(=O)Nc1ccc(c(c1)C(F)(F)F)[N+]([O-])=O
SMILES OpenEye OEToolkits 1.5.0 CC(CBr)(C(=O)Nc1ccc(c(c1)C(F)(F)F)[N+](=O)[O-])O
Canonical SMILES CACTVS 3.341 C[C@](O)(CBr)C(=O)Nc1ccc(c(c1)C(F)(F)F)[N+]([O-])=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@](CBr)(C(=O)Nc1ccc(c(c1)C(F)(F)F)[N+](=O)[O-])O

IUPAC InChI

InChI=1S/C11H10BrF3N2O4/c1-10(19,5-12)9(18)16-6-2-3-8(17(20)21)7(4-6)11(13,14)15/h2-4,19H,5H2,1H3,(H,16,18)/t10-/m0/s1

IUPAC InChI key

QDSWNDMHSBZXKX-JTQLQIEISA-N
BHM

wwPDB Information

Atom count

31 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-09-14

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned