Chemical Components in the PDB

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ICC : Summary

Code

ICC

One-letter code

X

Molecule name

azepan-2-one

Systematic names

ProgramVersionName
ACDLabs 10.04 azepan-2-one
OpenEye OEToolkits 1.5.0 azepan-2-one

Formula

C6 H11 N O

Formal charge

0

Molecular weight

113.158 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1NCCCCC1
SMILES CACTVS 3.341 O=C1CCCCCN1
SMILES OpenEye OEToolkits 1.5.0 C1CCC(=O)NCC1
Canonical SMILES CACTVS 3.341 O=C1CCCCCN1
Canonical SMILES OpenEye OEToolkits 1.5.0 C1CCC(=O)NCC1

IUPAC InChI

InChI=1S/C6H11NO/c8-6-4-2-1-3-5-7-6/h1-5H2,(H,7,8)

IUPAC InChI key

JBKVHLHDHHXQEQ-UHFFFAOYSA-N
ICC

wwPDB Information

Atom count

19 (8 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-07-29

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned