Chemical Components in the PDB

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VXO : Summary

Code

VXO

One-letter code

X

Molecule name

5-[(2S)-2-[[2-(1H-indol-3-yl)ethanoylamino]methyl]-4-methyl-pentyl]-1,3-benzodioxole-4-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 5-[(2S)-2-[[2-(1H-indol-3-yl)ethanoylamino]methyl]-4-methyl-pentyl]-1,3-benzodioxole-4-carboxylic acid

Formula

C25 H28 N2 O5

Formal charge

0

Molecular weight

436.5 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)c1c(ccc2OCOc12)CC(CC(C)C)CNC(=O)Cc4c3ccccc3nc4
SMILES CACTVS 3.385 CC(C)C[CH](CNC(=O)Cc1c[nH]c2ccccc12)Cc3ccc4OCOc4c3C(O)=O
SMILES OpenEye OEToolkits 1.7.6 CC(C)CC(Cc1ccc2c(c1C(=O)O)OCO2)CNC(=O)Cc3c[nH]c4c3cccc4
Canonical SMILES CACTVS 3.385 CC(C)C[C@H](CNC(=O)Cc1c[nH]c2ccccc12)Cc3ccc4OCOc4c3C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(C)C[C@@H](Cc1ccc2c(c1C(=O)O)OCO2)CNC(=O)Cc3c[nH]c4c3cccc4

IUPAC InChI

InChI=1S/C25H28N2O5/c1-15(2)9-16(10-17-7-8-21-24(32-14-31-21)23(17)25(29)30)12-27-22(28)11-18-13-26-20-6-4-3-5-19(18)20/h3-8,13,15-16,26H,9-12,14H2,1-2H3,(H,27,28)(H,29,30)/t16-/m0/s1

IUPAC InChI key

MHGZHTDTSPSYHZ-INIZCTEOSA-N
VXO

wwPDB Information

Atom count

60 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-12-22

Last modified at

2014-04-28

Status

Released

Obsoleted

Not Assigned