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L0Y : Summary

Code

L0Y

One-letter code

X

Molecule name

6-[[[2-(cyclohexylmethylcarbamoyl)phenyl]methyl-methyl-amino]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 6-{[{2-[(cyclohexylmethyl)carbamoyl]benzyl}(methyl)amino]methyl}-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
OpenEye OEToolkits 1.7.6 6-[[[2-(cyclohexylmethylcarbamoyl)phenyl]methyl-methyl-amino]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid

Formula

C26 H32 N2 O5

Formal charge

0

Molecular weight

452.543 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NCC1CCCCC1)c2ccccc2CN(C)Cc4ccc3OCCOc3c4C(=O)O
SMILES CACTVS 3.385 CN(Cc1ccccc1C(=O)NCC2CCCCC2)Cc3ccc4OCCOc4c3C(O)=O
SMILES OpenEye OEToolkits 1.7.6 CN(Cc1ccccc1C(=O)NCC2CCCCC2)Cc3ccc4c(c3C(=O)O)OCCO4
Canonical SMILES CACTVS 3.385 CN(Cc1ccccc1C(=O)NCC2CCCCC2)Cc3ccc4OCCOc4c3C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 CN(Cc1ccccc1C(=O)NCC2CCCCC2)Cc3ccc4c(c3C(=O)O)OCCO4

IUPAC InChI

InChI=1S/C26H32N2O5/c1-28(17-20-11-12-22-24(23(20)26(30)31)33-14-13-32-22)16-19-9-5-6-10-21(19)25(29)27-15-1-7-3-2-4-8-18/h5-6,9-12,18H,2-4,7-8,13-17H2,1H3,(H,27,29)(H,30,31)

IUPAC InChI key

XSHGFHPQUOIBPT-UHFFFAOYSA-N
L0Y

wwPDB Information

Atom count

65 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-12-23

Last modified at

2014-04-28

Status

Released

Obsoleted

Not Assigned