Chemical Components in the PDB

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886 : Summary

Code

886

One-letter code

X

Molecule name

N-({4'-[(4-isobutyrylphenoxy)methyl]biphenyl-4-yl}sulfonyl)-D-valine

Systematic names

ProgramVersionName
ACDLabs 10.04 N-[(4'-{[4-(2-methylpropanoyl)phenoxy]methyl}biphenyl-4-yl)sulfonyl]-D-valine
OpenEye OEToolkits 1.5.0 (2R)-3-methyl-2-[[4-[4-[[4-(2-methylpropanoyl)phenoxy]methyl]phenyl]phenyl]sulfonylamino]butanoic acid

Formula

C28 H31 N O6 S

Formal charge

0

Molecular weight

509.614 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(NS(=O)(=O)c1ccc(cc1)c2ccc(cc2)COc3ccc(cc3)C(=O)C(C)C)C(C)C
SMILES CACTVS 3.341 CC(C)[CH](N[S](=O)(=O)c1ccc(cc1)c2ccc(COc3ccc(cc3)C(=O)C(C)C)cc2)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 CC(C)C(C(=O)O)NS(=O)(=O)c1ccc(cc1)c2ccc(cc2)COc3ccc(cc3)C(=O)C(C)C
Canonical SMILES CACTVS 3.341 CC(C)[C@@H](N[S](=O)(=O)c1ccc(cc1)c2ccc(COc3ccc(cc3)C(=O)C(C)C)cc2)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(C)[C@H](C(=O)O)NS(=O)(=O)c1ccc(cc1)c2ccc(cc2)COc3ccc(cc3)C(=O)C(C)C

IUPAC InChI

InChI=1S/C28H31NO6S/c1-18(2)26(28(31)32)29-36(33,34)25-15-11-22(12-16-25)21-7-5-20(6-8-21)17-35-24-13-9-23(10-14-24)27(30)19(3)4/h5-16,18-19,26,29H,17H2,1-4H3,(H,31,32)/t26-/m1/s1

IUPAC InChI key

JGTIIKHYSZFICL-AREMUKBSSA-N
886

wwPDB Information

Atom count

67 (36 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-10-25

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned