Chemical Components in the PDB

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DRH : Summary

Code

DRH

One-letter code

X

Molecule name

(2S)-2-(4-{2-[1,3-BENZOXAZOL-2-YL(HEPTYL)AMINO]ETHYL}PHENOXY)-2-METHYLBUTANOIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 (2S)-2-(4-{2-[1,3-benzoxazol-2-yl(heptyl)amino]ethyl}phenoxy)-2-methylbutanoic acid
OpenEye OEToolkits 1.5.0 (2S)-2-[4-[2-(1,3-benzoxazol-2-yl-heptyl-amino)ethyl]phenoxy]-2-methyl-butanoic acid

Formula

C27 H36 N2 O4

Formal charge

0

Molecular weight

452.586 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(Oc1ccc(cc1)CCN(c2nc3ccccc3o2)CCCCCCC)(C)CC
SMILES CACTVS 3.341 CCCCCCCN(CCc1ccc(O[C](C)(CC)C(O)=O)cc1)c2oc3ccccc3n2
SMILES OpenEye OEToolkits 1.5.0 CCCCCCCN(CCc1ccc(cc1)OC(C)(CC)C(=O)O)c2nc3ccccc3o2
Canonical SMILES CACTVS 3.341 CCCCCCCN(CCc1ccc(O[C@@](C)(CC)C(O)=O)cc1)c2oc3ccccc3n2
Canonical SMILES OpenEye OEToolkits 1.5.0 CCCCCCC[N@@](CCc1ccc(cc1)O[C@@](C)(CC)C(=O)O)c2nc3ccccc3o2

IUPAC InChI

InChI=1S/C27H36N2O4/c1-4-6-7-8-11-19-29(26-28-23-12-9-10-13-24(23)32-26)20-18-21-14-16-22(17-15-21)33-27(3,5-2)25(30)31/h9-10,12-17H,4-8,11,18-20H2,1-3H3,(H,30,31)/t27-/m0/s1

IUPAC InChI key

QPKIEBNVIOELIR-MHZLTWQESA-N
DRH

wwPDB Information

Atom count

69 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-08-23

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned