Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

O4N : Summary

Code

O4N

One-letter code

X

Molecule name

5-[[[2-[[(1S)-1-(4-METHOXYPHENYL)BUTYL]CARBAMOYL]PHENYL]METHYL-PROP-2-ENYL-AMINO]METHYL]-1,3-BENZODIOXOLE-4-CARBOXYLIC ACID

Systematic names

ProgramVersionName
ACDLabs 12.01 5-{[(2-{[(1S)-1-(4-methoxyphenyl)butyl]carbamoyl}benzyl)(prop-2-en-1-yl)amino]methyl}-1,3-benzodioxole-4-carboxylic acid
OpenEye OEToolkits 1.9.2 5-[[[2-[[(1S)-1-(4-methoxyphenyl)butyl]carbamoyl]phenyl]methyl-prop-2-enyl-amino]methyl]-1,3-benzodioxole-4-carboxylic acid

Formula

C31 H34 N2 O6

Formal charge

0

Molecular weight

530.611 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NC(c1ccc(OC)cc1)CCC)c2ccccc2CN(C/C=C)Cc3ccc4OCOc4c3C(=O)O
SMILES CACTVS 3.385 CCC[CH](NC(=O)c1ccccc1CN(CC=C)Cc2ccc3OCOc3c2C(O)=O)c4ccc(OC)cc4
SMILES OpenEye OEToolkits 1.9.2 CCCC(c1ccc(cc1)OC)NC(=O)c2ccccc2CN(CC=C)Cc3ccc4c(c3C(=O)O)OCO4
Canonical SMILES CACTVS 3.385 CCC[C@H](NC(=O)c1ccccc1CN(CC=C)Cc2ccc3OCOc3c2C(O)=O)c4ccc(OC)cc4
Canonical SMILES OpenEye OEToolkits 1.9.2 CCC[C@@H](c1ccc(cc1)OC)NC(=O)c2ccccc2CN(CC=C)Cc3ccc4c(c3C(=O)O)OCO4

IUPAC InChI

InChI=1S/C31H34N2O6/c1-4-8-26(21-11-14-24(37-3)15-12-21)32-30(34)25-10-7-6-9-22(25)18-33(17-5-2)19-23-13-16-27-29(39-20-38-27)28(23)31(35)36/h5-7,9-16,26H,2,4,8,17-20H2,1,3H3,(H,32,34)(H,35,36)/t26-/m0/s1

IUPAC InChI key

BMRIMVDVHSTXPF-SANMLTNESA-N
O4N

wwPDB Information

Atom count

73 (39 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-06-30

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned