Chemical Components in the PDB

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RJJ : Summary

Code

RJJ

One-letter code

X

Molecule name

(5R)-N-benzyl-5-ethyl-1-methyl-1,4-diazepane-5-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (5R)-N-benzyl-5-ethyl-1-methyl-1,4-diazepane-5-carboxamide
OpenEye OEToolkits 2.0.6 (5~{R})-5-ethyl-1-methyl-~{N}-(phenylmethyl)-1,4-diazepane-5-carboxamide

Formula

C16 H25 N3 O

Formal charge

0

Molecular weight

275.389 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1cc(ccc1)CNC(C2(CC)CCN(C)CCN2)=O
SMILES CACTVS 3.385 CC[C]1(CCN(C)CCN1)C(=O)NCc2ccccc2
SMILES OpenEye OEToolkits 2.0.6 CCC1(CCN(CCN1)C)C(=O)NCc2ccccc2
Canonical SMILES CACTVS 3.385 CC[C@@]1(CCN(C)CCN1)C(=O)NCc2ccccc2
Canonical SMILES OpenEye OEToolkits 2.0.6 CC[C@@]1(CCN(CCN1)C)C(=O)NCc2ccccc2

IUPAC InChI

InChI=1S/C16H25N3O/c1-3-16(9-11-19(2)12-10-18-16)15(20)17-13-14-7-5-4-6-8-14/h4-8,18H,3,9-13H2,1-2H3,(H,17,20)/t16-/m1/s1

IUPAC InChI key

HCTANGJAFMIUKA-MRXNPFEDSA-N
RJJ

wwPDB Information

Atom count

45 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-02-12

Last modified at

2020-04-03

Status

Released

Obsoleted

Not Assigned