Chemical Components in the PDB

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B67 : Summary

Code

B67

One-letter code

X

Molecule name

(2S)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-(pentafluorophenoxy)propanamide

Systematic names

ProgramVersionName
ACDLabs 10.04 (2S)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-(pentafluorophenoxy)propanamide
OpenEye OEToolkits 1.5.0 (2S)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-(2,3,4,5,6-pentafluorophenoxy)propanamide

Formula

C17 H10 F8 N2 O5

Formal charge

0

Molecular weight

474.259 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 [O-][N+](=O)c1ccc(cc1C(F)(F)F)NC(=O)C(O)(COc2c(F)c(F)c(F)c(F)c2F)C
SMILES CACTVS 3.341 C[C](O)(COc1c(F)c(F)c(F)c(F)c1F)C(=O)Nc2ccc(c(c2)C(F)(F)F)[N+]([O-])=O
SMILES OpenEye OEToolkits 1.5.0 CC(COc1c(c(c(c(c1F)F)F)F)F)(C(=O)Nc2ccc(c(c2)C(F)(F)F)[N+](=O)[O-])O
Canonical SMILES CACTVS 3.341 C[C@](O)(COc1c(F)c(F)c(F)c(F)c1F)C(=O)Nc2ccc(c(c2)C(F)(F)F)[N+]([O-])=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@](COc1c(c(c(c(c1F)F)F)F)F)(C(=O)Nc2ccc(c(c2)C(F)(F)F)[N+](=O)[O-])O

IUPAC InChI

InChI=1S/C17H10F8N2O5/c1-16(29,5-32-14-12(21)10(19)9(18)11(20)13(14)22)15(28)26-6-2-3-8(27(30)31)7(4-6)17(23,24)25/h2-4,29H,5H2,1H3,(H,26,28)/t16-/m0/s1

IUPAC InChI key

MMNRWNREMUMYQG-INIZCTEOSA-N
B67

wwPDB Information

Atom count

42 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-11-28

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned