Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

L61 : Summary

Code

L61

One-letter code

X

Molecule name

2-methylpropyl N-[(1R)-3-oxidanylidene-1-phenyl-propyl]carbamate

Systematic names

ProgramVersionName
ACDLabs 12.01 2-methylpropyl [(1R)-3-oxo-1-phenylpropyl]carbamate
OpenEye OEToolkits 1.9.2 2-methylpropyl N-[(1R)-3-oxidanylidene-1-phenyl-propyl]carbamate

Formula

C14 H19 N O3

Formal charge

0

Molecular weight

249.306 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(OCC(C)C)NC(c1ccccc1)CC=O
SMILES CACTVS 3.385 CC(C)COC(=O)N[CH](CC=O)c1ccccc1
SMILES OpenEye OEToolkits 1.9.2 CC(C)COC(=O)NC(CC=O)c1ccccc1
Canonical SMILES CACTVS 3.385 CC(C)COC(=O)N[C@H](CC=O)c1ccccc1
Canonical SMILES OpenEye OEToolkits 1.9.2 CC(C)COC(=O)N[C@H](CC=O)c1ccccc1

IUPAC InChI

InChI=1S/C14H19NO3/c1-11(2)10-18-14(17)15-13(8-9-16)12-6-4-3-5-7-12/h3-7,9,11,13H,8,10H2,1-2H3,(H,15,17)/t13-/m1/s1

IUPAC InChI key

DANIFTQCKXMYRY-CYBMUJFWSA-N
L61

wwPDB Information

Atom count

37 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-02-11

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned