Chemical Components in the PDB

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K6S : Summary

Code

K6S

One-letter code

X

Molecule name

N-[3-(tert-butylamino)propyl]-3-(propan-2-yl)benzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[3-(tert-butylamino)propyl]-3-(propan-2-yl)benzamide
OpenEye OEToolkits 2.0.6 ~{N}-[3-(~{tert}-butylamino)propyl]-3-propan-2-yl-benzamide

Formula

C17 H28 N2 O

Formal charge

0

Molecular weight

276.417 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N(CCCNC(C)(C)C)C(c1cc(C(C)C)ccc1)=O
SMILES CACTVS 3.385 CC(C)c1cccc(c1)C(=O)NCCCNC(C)(C)C
SMILES OpenEye OEToolkits 2.0.6 CC(C)c1cccc(c1)C(=O)NCCCNC(C)(C)C
Canonical SMILES CACTVS 3.385 CC(C)c1cccc(c1)C(=O)NCCCNC(C)(C)C
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(C)c1cccc(c1)C(=O)NCCCNC(C)(C)C

IUPAC InChI

InChI=1S/C17H28N2O/c1-13(2)14-8-6-9-15(12-14)16(20)18-10-7-11-19-17(3,4)5/h6,8-9,12-13,19H,7,10-11H2,1-5H3,(H,18,20)

IUPAC InChI key

CNTJLQUUYDXEFL-UHFFFAOYSA-N
K6S

wwPDB Information

Atom count

48 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-11-01

Last modified at

2019-11-22

Status

Released

Obsoleted

Not Assigned