Chemical Components in the PDB

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BHY : Summary

Code

BHY

One-letter code

X

Molecule name

N,N'-[biphenyl-4,4'-diyldi(2R)propane-2,1-diyl]dimethanesulfonamide

Synonyms

(R,R)-N,N-(2,2'-(biphenyl-4-4'-diyl)bis(propane-2,1-diyl))dimethanesulfonamide

Systematic names

ProgramVersionName
ACDLabs 10.04 N,N'-[biphenyl-4,4'-diyldi(2R)propane-2,1-diyl]dimethanesulfonamide
OpenEye OEToolkits 1.5.0 N-[(2R)-2-[4-[4-[(2R)-1-(methylsulfonylamino)propan-2-yl]phenyl]phenyl]propyl]methanesulfonamide

Formula

C20 H28 N2 O4 S2

Formal charge

0

Molecular weight

424.577 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=S(=O)(NCC(c2ccc(c1ccc(cc1)C(CNS(=O)(=O)C)C)cc2)C)C
SMILES CACTVS 3.341 C[CH](CN[S](C)(=O)=O)c1ccc(cc1)c2ccc(cc2)[CH](C)CN[S](C)(=O)=O
SMILES OpenEye OEToolkits 1.5.0 CC(CNS(=O)(=O)C)c1ccc(cc1)c2ccc(cc2)C(C)CNS(=O)(=O)C
Canonical SMILES CACTVS 3.341 C[C@@H](CN[S](C)(=O)=O)c1ccc(cc1)c2ccc(cc2)[C@@H](C)CN[S](C)(=O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@@H](CNS(=O)(=O)C)c1ccc(cc1)c2ccc(cc2)[C@@H](C)CNS(=O)(=O)C

IUPAC InChI

InChI=1S/C20H28N2O4S2/c1-15(13-21-27(3,23)24)17-5-9-19(10-6-17)20-11-7-18(8-12-20)16(2)14-22-28(4,25)26/h5-12,15-16,21-22H,13-14H2,1-4H3/t15-,16-/m0/s1

IUPAC InChI key

ZESUARCHWPARIF-HOTGVXAUSA-N
BHY

wwPDB Information

Atom count

56 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-11-12

Last modified at

2021-03-13

Status

Released

Obsoleted

Not Assigned