Chemical Components in the PDB

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24P : Summary

Code

24P

One-letter code

X

Molecule name

(2R)-2-[(4-benzylphenoxy)methyl]pyrrolidine

Systematic names

ProgramVersionName
ACDLabs 10.04 (2R)-2-[(4-benzylphenoxy)methyl]pyrrolidine
OpenEye OEToolkits 1.5.0 (2R)-2-[[4-(phenylmethyl)phenoxy]methyl]pyrrolidine

Formula

C18 H21 N O

Formal charge

0

Molecular weight

267.365 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O(c1ccc(cc1)Cc2ccccc2)CC3NCCC3
SMILES CACTVS 3.341 C1CN[CH](C1)COc2ccc(Cc3ccccc3)cc2
SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)Cc2ccc(cc2)OCC3CCCN3
Canonical SMILES CACTVS 3.341 C1CN[C@H](C1)COc2ccc(Cc3ccccc3)cc2
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)Cc2ccc(cc2)OC[C@H]3CCCN3

IUPAC InChI

InChI=1S/C18H21NO/c1-2-5-15(6-3-1)13-16-8-10-18(11-9-16)20-14-17-7-4-12-19-17/h1-3,5-6,8-11,17,19H,4,7,12-14H2/t17-/m1/s1

IUPAC InChI key

NXNMORHGFGYRDN-QGZVFWFLSA-N
24P

wwPDB Information

Atom count

41 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-12-11

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned