Chemical Components in the PDB

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FWF : Summary

Code

FWF

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
ACDLabs 12.01 N,N'-[biphenyl-4,4'-diyldi(2R)propane-2,1-diyl]dipropane-2-sulfonamide
OpenEye OEToolkits 1.9.2 N-[(2R)-2-[4-[4-[(2R)-1-(propan-2-ylsulfonylamino)propan-2-yl]phenyl]phenyl]propyl]propane-2-sulfonamide

Formula

C24 H36 N2 O4 S2

Formal charge

0

Molecular weight

480.684 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(NCC(c2ccc(c1ccc(cc1)C(CNS(=O)(=O)C(C)C)C)cc2)C)C(C)C
SMILES CACTVS 3.385 CC(C)[S](=O)(=O)NC[CH](C)c1ccc(cc1)c2ccc(cc2)[CH](C)CN[S](=O)(=O)C(C)C
SMILES OpenEye OEToolkits 1.9.2 CC(C)S(=O)(=O)NCC(C)c1ccc(cc1)c2ccc(cc2)C(C)CNS(=O)(=O)C(C)C
Canonical SMILES CACTVS 3.385 CC(C)[S](=O)(=O)NC[C@H](C)c1ccc(cc1)c2ccc(cc2)[C@@H](C)CN[S](=O)(=O)C(C)C
Canonical SMILES OpenEye OEToolkits 1.9.2 C[C@@H](CNS(=O)(=O)C(C)C)c1ccc(cc1)c2ccc(cc2)[C@@H](C)CNS(=O)(=O)C(C)C

IUPAC InChI

InChI=1S/C24H36N2O4S2/c1-17(2)31(27,28)25-15-19(5)21-7-11-23(12-8-21)24-13-9-22(10-14-24)20(6)16-26-32(29,30)18(3)4/h7-14,17-20,25-26H,15-16H2,1-6H3/t19-,20-/m0/s1

IUPAC InChI key

HGLQSTHVRKGLQP-PMACEKPBSA-N
FWF

wwPDB Information

Atom count

68 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-07-16

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned