Chemical Components in the PDB

pdbe.org/chem
spacer

15N : Summary

Code

15N

One-letter code

X

Molecule name

(2R)-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R)-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid
OpenEye OEToolkits 1.7.6 (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid

Formula

C9 H8 O4

Formal charge

0

Molecular weight

180.157 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C1Oc2ccccc2OC1
SMILES CACTVS 3.370 OC(=O)[CH]1COc2ccccc2O1
SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)OCC(O2)C(=O)O
Canonical SMILES CACTVS 3.370 OC(=O)[C@H]1COc2ccccc2O1
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)OC[C@@H](O2)C(=O)O

IUPAC InChI

InChI=1S/C9H8O4/c10-9(11)8-5-12-6-3-1-2-4-7(6)13-8/h1-4,8H,5H2,(H,10,11)/t8-/m1/s1

IUPAC InChI key

HMBHAQMOBKLWRX-MRVPVSSYSA-N
15N

wwPDB Information

Atom count

21 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-10-14

Last modified at

2013-07-12

Status

Released

Obsoleted

Not Assigned