Chemical Components in the PDB

pdbe.org/chem
spacer

1QB : Summary

Code

1QB

One-letter code

X

Molecule name

N-(4,7-dihydro-1H-inden-6-yl)acetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(4,7-dihydro-1H-inden-6-yl)acetamide
OpenEye OEToolkits 1.7.6 N-(4,7-dihydro-3H-inden-5-yl)ethanamide

Formula

C11 H13 N O

Formal charge

0

Molecular weight

175.227 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NC2=CCC=1C=CCC=1C2)C
SMILES CACTVS 3.370 CC(=O)NC1=CCC2=C(CC=C2)C1
SMILES OpenEye OEToolkits 1.7.6 CC(=O)NC1=CCC2=C(C1)CC=C2
Canonical SMILES CACTVS 3.370 CC(=O)NC1=CCC2=C(CC=C2)C1
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(=O)NC1=CCC2=C(C1)CC=C2

IUPAC InChI

InChI=1S/C11H13NO/c1-8(13)12-11-6-5-9-3-2-4-10(9)7-11/h2-3,6H,4-5,7H2,1H3,(H,12,13)

IUPAC InChI key

KSMIDXVYBNGOED-UHFFFAOYSA-N
1QB

wwPDB Information

Atom count

26 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-04-25

Last modified at

2013-05-17

Status

Released

Obsoleted

Not Assigned