Chemical Components in the PDB

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H3D : Summary

Code

H3D

One-letter code

X

Molecule name

N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]acetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]acetamide
OpenEye OEToolkits 2.0.6 ~{N}-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]ethanamide

Formula

C15 H19 N O3

Formal charge

0

Molecular weight

261.316 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C3C(c1cc2c(cc1)OCCO2)(NC(=O)C)CCC3
SMILES CACTVS 3.385 CC(=O)NC1(CCCC1)c2ccc3OCCOc3c2
SMILES OpenEye OEToolkits 2.0.6 CC(=O)NC1(CCCC1)c2ccc3c(c2)OCCO3
Canonical SMILES CACTVS 3.385 CC(=O)NC1(CCCC1)c2ccc3OCCOc3c2
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(=O)NC1(CCCC1)c2ccc3c(c2)OCCO3

IUPAC InChI

InChI=1S/C15H19NO3/c1-11(17)16-15(6-2-3-7-15)12-4-5-13-14(10-12)19-9-8-18-13/h4-5,10H,2-3,6-9H2,1H3,(H,16,17)

IUPAC InChI key

RVYUUTVAMYXICP-UHFFFAOYSA-N
H3D

wwPDB Information

Atom count

38 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-06-11

Last modified at

2019-03-22

Status

Released

Obsoleted

Not Assigned