Chemical Components in the PDB

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N44 : Summary

Code

N44

One-letter code

X

Molecule name

5-({[2-(benzylcarbamoyl)benzyl](prop-2-en-1-yl)amino}methyl)-1,3-benzodioxole-4-carboxylate

Systematic names

ProgramVersionName
ACDLabs 12.01 5-({[2-(benzylcarbamoyl)benzyl](prop-2-en-1-yl)amino}methyl)-1,3-benzodioxole-4-carboxylate
OpenEye OEToolkits 1.7.2 5-[[[2-[(phenylmethyl)carbamoyl]phenyl]methyl-prop-2-enyl-amino]methyl]-1,3-benzodioxole-4-carboxylate

Formula

C27 H25 N2 O5

Formal charge

-1

Molecular weight

457.498 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NCc1ccccc1)c2ccccc2CN(C\C=C)Cc3ccc4OCOc4c3C([O-])=O
SMILES CACTVS 3.370 [O-]C(=O)c1c(CN(CC=C)Cc2ccccc2C(=O)NCc3ccccc3)ccc4OCOc14
SMILES OpenEye OEToolkits 1.7.2 C=CCN(Cc1ccccc1C(=O)NCc2ccccc2)Cc3ccc4c(c3C(=O)[O-])OCO4
Canonical SMILES CACTVS 3.370 [O-]C(=O)c1c(CN(CC=C)Cc2ccccc2C(=O)NCc3ccccc3)ccc4OCOc14
Canonical SMILES OpenEye OEToolkits 1.7.2 C=CCN(Cc1ccccc1C(=O)NCc2ccccc2)Cc3ccc4c(c3C(=O)[O-])OCO4

IUPAC InChI

InChI=1S/C27H26N2O5/c1-2-14-29(17-21-12-13-23-25(34-18-33-23)24(21)27(31)32)16-20-10-6-7-11-22(20)26(30)28-15-19-8-4-3-5-9-19/h2-13H,1,14-18H2,(H,28,30)(H,31,32)/p-1

IUPAC InChI key

GNIJPYFYNUUVOY-UHFFFAOYSA-M
N44

wwPDB Information

Atom count

59 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-07-01

Last modified at

2012-07-06

Status

Released

Obsoleted

Not Assigned