Chemical Components in the PDB

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3B6 : Summary

Code

3B6

One-letter code

X

Molecule name

(2S)-N-(4-cyano-3-iodophenyl)-3-(4-cyanophenoxy)-2-hydroxy-2-methylpropanamide

Systematic names

ProgramVersionName
ACDLabs 10.04 (2S)-N-(4-cyano-3-iodophenyl)-3-(4-cyanophenoxy)-2-hydroxy-2-methylpropanamide
OpenEye OEToolkits 1.5.0 (2S)-N-(4-cyano-3-iodo-phenyl)-3-(4-cyanophenoxy)-2-hydroxy-2-methyl-propanamide

Formula

C18 H14 I N3 O3

Formal charge

0

Molecular weight

447.227 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 N#Cc1ccc(cc1I)NC(=O)C(O)(COc2ccc(C#N)cc2)C
SMILES CACTVS 3.341 C[C](O)(COc1ccc(cc1)C#N)C(=O)Nc2ccc(C#N)c(I)c2
SMILES OpenEye OEToolkits 1.5.0 CC(COc1ccc(cc1)C#N)(C(=O)Nc2ccc(c(c2)I)C#N)O
Canonical SMILES CACTVS 3.341 C[C@](O)(COc1ccc(cc1)C#N)C(=O)Nc2ccc(C#N)c(I)c2
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@](COc1ccc(cc1)C#N)(C(=O)Nc2ccc(c(c2)I)C#N)O

IUPAC InChI

InChI=1S/C18H14IN3O3/c1-18(24,11-25-15-6-2-12(9-20)3-7-15)17(23)22-14-5-4-13(10-21)16(19)8-14/h2-8,24H,11H2,1H3,(H,22,23)/t18-/m0/s1

IUPAC InChI key

RXSZCFAPSDTELY-SFHVURJKSA-N
3B6

wwPDB Information

Atom count

39 (25 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