Chemical Components in the PDB

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EK1 : Summary

Code

EK1

One-letter code

X

Molecule name

(2R)-2-benzyl-3-[4-propoxy-3-({[4-(pyrimidin-2-yl)benzoyl]amino}methyl)phenyl]propanoic acid

Systematic names

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

Formula

C31 H31 N3 O4

Formal charge

0

Molecular weight

509.596 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C(Cc1ccccc1)Cc2cc(c(OCCC)cc2)CNC(=O)c4ccc(c3ncccn3)cc4
SMILES CACTVS 3.370 CCCOc1ccc(C[CH](Cc2ccccc2)C(O)=O)cc1CNC(=O)c3ccc(cc3)c4ncccn4
SMILES OpenEye OEToolkits 1.7.6 CCCOc1ccc(cc1CNC(=O)c2ccc(cc2)c3ncccn3)CC(Cc4ccccc4)C(=O)O
Canonical SMILES CACTVS 3.370 CCCOc1ccc(C[C@@H](Cc2ccccc2)C(O)=O)cc1CNC(=O)c3ccc(cc3)c4ncccn4
Canonical SMILES OpenEye OEToolkits 1.7.6 CCCOc1ccc(cc1CNC(=O)c2ccc(cc2)c3ncccn3)C[C@@H](Cc4ccccc4)C(=O)O

IUPAC InChI

InChI=1S/C31H31N3O4/c1-2-17-38-28-14-9-23(19-26(31(36)37)18-22-7-4-3-5-8-22)20-27(28)21-34-30(35)25-12-10-24(11-13-25)29-32-15-6-16-33-29/h3-16,20,26H,2,17-19,21H2,1H3,(H,34,35)(H,36,37)/t26-/m1/s1

IUPAC InChI key

DEAVJKJURZRSJV-AREMUKBSSA-N
EK1

wwPDB Information

Atom count

69 (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