Chemical Components in the PDB

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9R5 : Summary

Code

9R5

One-letter code

X

Molecule name

[(2~{R})-6-chloranyl-2,3-dihydro-1,4-benzodioxin-2-yl]methanamine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 [(2~{R})-6-chloranyl-2,3-dihydro-1,4-benzodioxin-2-yl]methanamine

Formula

C9 H10 Cl N O2

Formal charge

0

Molecular weight

199.634 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 NC[CH]1COc2cc(Cl)ccc2O1
SMILES OpenEye OEToolkits 2.0.6 c1cc2c(cc1Cl)OCC(O2)CN
Canonical SMILES CACTVS 3.385 NC[C@@H]1COc2cc(Cl)ccc2O1
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc2c(cc1Cl)OC[C@H](O2)CN

IUPAC InChI

InChI=1S/C9H10ClNO2/c10-6-1-2-8-9(3-6)12-5-7(4-11)13-8/h1-3,7H,4-5,11H2/t7-/m1/s1

IUPAC InChI key

OGSHRCYGTQQEAO-SSDOTTSWSA-N
9R5

wwPDB Information

Atom count

23 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-06-30

Last modified at

2018-08-17

Status

Released

Obsoleted

Not Assigned