Chemical Components in the PDB

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0LR : Summary

Code

0LR

One-letter code

X

Molecule name

(3R,4R)-3-(naphthalen-2-ylmethoxy)-4-phenylpiperidine

Systematic names

ProgramVersionName
ACDLabs 12.01 (3R,4R)-3-(naphthalen-2-ylmethoxy)-4-phenylpiperidine
OpenEye OEToolkits 1.7.6 (3R,4R)-3-(naphthalen-2-ylmethoxy)-4-phenyl-piperidine

Formula

C22 H23 N O

Formal charge

0

Molecular weight

317.424 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O(Cc2cc1ccccc1cc2)C4C(c3ccccc3)CCNC4
SMILES CACTVS 3.370 C1C[CH]([CH](CN1)OCc2ccc3ccccc3c2)c4ccccc4
SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)C2CCNCC2OCc3ccc4ccccc4c3
Canonical SMILES CACTVS 3.370 C1C[C@@H]([C@H](CN1)OCc2ccc3ccccc3c2)c4ccccc4
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)[C@H]2CCNC[C@@H]2OCc3ccc4ccccc4c3

IUPAC InChI

InChI=1S/C22H23NO/c1-2-7-19(8-3-1)21-12-13-23-15-22(21)24-16-17-10-11-18-6-4-5-9-20(18)14-17/h1-11,14,21-23H,12-13,15-16H2/t21-,22+/m1/s1

IUPAC InChI key

CLTKEDPZPCYCIO-YADHBBJMSA-N
0LR

wwPDB Information

Atom count

47 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-08-16

Last modified at

2013-03-01

Status

Released

Obsoleted

Not Assigned