Chemical Components in the PDB

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RIN : Summary

Code

RIN

One-letter code

X

Molecule name

3-AMINO-AZACYCLOTRIDECAN-2-ONE

Systematic names

ProgramVersionName
ACDLabs 10.04 (3S)-3-aminoazacyclotridecan-2-one
OpenEye OEToolkits 1.5.0 (3S)-3-amino-1-azacyclotridecan-2-one

Formula

C12 H24 N2 O

Formal charge

0

Molecular weight

212.332 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1NCCCCCCCCCCC1N
SMILES CACTVS 3.341 N[CH]1CCCCCCCCCCNC1=O
SMILES OpenEye OEToolkits 1.5.0 C1CCCCCNC(=O)C(CCCC1)N
Canonical SMILES CACTVS 3.341 N[C@H]1CCCCCCCCCCNC1=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C1CCCCCNC(=O)[C@H](CCCC1)N

IUPAC InChI

InChI=1S/C12H24N2O/c13-11-9-7-5-3-1-2-4-6-8-10-14-12(11)15/h11H,1-10,13H2,(H,14,15)/t11-/m0/s1

IUPAC InChI key

CQZLEYBEPASILI-NSHDSACASA-N
RIN

wwPDB Information

Atom count

39 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned