Chemical Components in the PDB

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NFW : Summary

Code

NFW

One-letter code

X

Molecule name

(2S)-6-[[[2-(furan-2-ylmethylcarbamoyl)phenyl]methyl-methyl-amino]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-2-(2-carboxyethyl)-6-{[{2-[(furan-2-ylmethyl)carbamoyl]benzyl}(methyl)amino]methyl}-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
OpenEye OEToolkits 1.9.2 (2S)-6-[[[2-(furan-2-ylmethylcarbamoyl)phenyl]methyl-methyl-amino]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid

Formula

C27 H28 N2 O8

Formal charge

0

Molecular weight

508.52 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NCc1occc1)c2ccccc2CN(Cc4ccc3OC(CCC(=O)O)COc3c4C(=O)O)C
SMILES CACTVS 3.385 CN(Cc1ccccc1C(=O)NCc2occc2)Cc3ccc4O[CH](CCC(O)=O)COc4c3C(O)=O
SMILES OpenEye OEToolkits 1.9.2 CN(Cc1ccccc1C(=O)NCc2ccco2)Cc3ccc4c(c3C(=O)O)OCC(O4)CCC(=O)O
Canonical SMILES CACTVS 3.385 CN(Cc1ccccc1C(=O)NCc2occc2)Cc3ccc4O[C@@H](CCC(O)=O)COc4c3C(O)=O
Canonical SMILES OpenEye OEToolkits 1.9.2 CN(Cc1ccccc1C(=O)NCc2ccco2)Cc3ccc4c(c3C(=O)O)OC[C@@H](O4)CCC(=O)O

IUPAC InChI

InChI=1S/C27H28N2O8/c1-29(14-17-5-2-3-7-21(17)26(32)28-13-19-6-4-12-35-19)15-18-8-10-22-25(24(18)27(33)34)36-16-20(37-22)9-11-23(30)31/h2-8,10,12,20H,9,11,13-16H2,1H3,(H,28,32)(H,30,31)(H,33,34)/t20-/m0/s1

IUPAC InChI key

AXAHDWKRRRPCME-FQEVSTJZSA-N
NFW

wwPDB Information

Atom count

65 (37 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-11-11

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned