Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

Explore the latest updates on our new PDBe-KB ligand pages, now with PDBeChem functionality and many more features.

LJJ : Summary

Code

LJJ

One-letter code

X

Molecule name

N-cycloheptyl-5-methyl-1,3,4-oxadiazol-2-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 N-cycloheptyl-5-methyl-1,3,4-oxadiazol-2-amine
OpenEye OEToolkits 2.0.6 ~{N}-cycloheptyl-5-methyl-1,3,4-oxadiazol-2-amine

Formula

C10 H17 N3 O

Formal charge

0

Molecular weight

195.261 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n2nc(NC1CCCCCC1)oc2C
SMILES CACTVS 3.385 Cc1oc(NC2CCCCCC2)nn1
SMILES OpenEye OEToolkits 2.0.6 Cc1nnc(o1)NC2CCCCCC2
Canonical SMILES CACTVS 3.385 Cc1oc(NC2CCCCCC2)nn1
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1nnc(o1)NC2CCCCCC2

IUPAC InChI

InChI=1S/C10H17N3O/c1-8-12-13-10(14-8)11-9-6-4-2-3-5-7-9/h9H,2-7H2,1H3,(H,11,13)

IUPAC InChI key

BHDKFMDJCREHTJ-UHFFFAOYSA-N
LJJ

wwPDB Information

Atom count

31 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-02-22

Last modified at

2019-05-03

Status

Released

Obsoleted

Not Assigned