Chemical Components in the PDB

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L0R : Summary

Code

L0R

One-letter code

X

Molecule name

1-[(2R)-2-(3,4-dihydroisoquinolin-2(1H)-ylcarbonyl)piperidin-1-yl]-2-phenoxyethanone

Systematic names

ProgramVersionName
ACDLabs 12.01 1-[(2R)-2-(3,4-dihydroisoquinolin-2(1H)-ylcarbonyl)piperidin-1-yl]-2-phenoxyethanone
OpenEye OEToolkits 1.7.6 1-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-ylcarbonyl)piperidin-1-yl]-2-phenoxy-ethanone

Formula

C23 H26 N2 O3

Formal charge

0

Molecular weight

378.464 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(N3C(C(=O)N2Cc1ccccc1CC2)CCCC3)COc4ccccc4
SMILES CACTVS 3.370 O=C(COc1ccccc1)N2CCCC[CH]2C(=O)N3CCc4ccccc4C3
SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)OCC(=O)N2CCCCC2C(=O)N3CCc4ccccc4C3
Canonical SMILES CACTVS 3.370 O=C(COc1ccccc1)N2CCCC[C@@H]2C(=O)N3CCc4ccccc4C3
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)OCC(=O)N2CCCC[C@@H]2C(=O)N3CCc4ccccc4C3

IUPAC InChI

InChI=1S/C23H26N2O3/c26-22(17-28-20-10-2-1-3-11-20)25-14-7-6-12-21(25)23(27)24-15-13-18-8-4-5-9-19(18)16-24/h1-5,8-11,21H,6-7,12-17H2/t21-/m1/s1

IUPAC InChI key

CJQMUNJPWNNVDR-OAQYLSRUSA-N
L0R

wwPDB Information

Atom count

54 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-05-21

Last modified at

2013-04-19

Status

Released

Obsoleted

Not Assigned