Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

EK8 : Summary

Code

EK8

One-letter code

X

Molecule name

(2R)-2-benzyl-3-[3-({[4-(piperidin-1-yl)benzoyl]amino}methyl)-4-propoxyphenyl]propanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R)-2-benzyl-3-[3-({[4-(piperidin-1-yl)benzoyl]amino}methyl)-4-propoxyphenyl]propanoic acid
OpenEye OEToolkits 1.7.6 (2R)-2-(phenylmethyl)-3-[3-[[(4-piperidin-1-ylphenyl)carbonylamino]methyl]-4-propoxy-phenyl]propanoic acid

Formula

C32 H38 N2 O4

Formal charge

0

Molecular weight

514.655 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C(Cc1ccccc1)Cc2cc(c(OCCC)cc2)CNC(=O)c3ccc(cc3)N4CCCCC4
SMILES CACTVS 3.370 CCCOc1ccc(C[CH](Cc2ccccc2)C(O)=O)cc1CNC(=O)c3ccc(cc3)N4CCCCC4
SMILES OpenEye OEToolkits 1.7.6 CCCOc1ccc(cc1CNC(=O)c2ccc(cc2)N3CCCCC3)CC(Cc4ccccc4)C(=O)O
Canonical SMILES CACTVS 3.370 CCCOc1ccc(C[C@@H](Cc2ccccc2)C(O)=O)cc1CNC(=O)c3ccc(cc3)N4CCCCC4
Canonical SMILES OpenEye OEToolkits 1.7.6 CCCOc1ccc(cc1CNC(=O)c2ccc(cc2)N3CCCCC3)C[C@@H](Cc4ccccc4)C(=O)O

IUPAC InChI

InChI=1S/C32H38N2O4/c1-2-19-38-30-16-11-25(21-27(32(36)37)20-24-9-5-3-6-10-24)22-28(30)23-33-31(35)26-12-14-29(15-13-26)34-17-7-4-8-18-34/h3,5-6,9-16,22,27H,2,4,7-8,17-21,23H2,1H3,(H,33,35)(H,36,37)/t27-/m1/s1

IUPAC InChI key

ISYAJDFASPMBOB-HHHXNRCGSA-N
EK8

wwPDB Information

Atom count

76 (38 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-05-10

Last modified at

2013-04-26

Status

Released

Obsoleted

Not Assigned