Chemical Components in the PDB

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11N : Summary

Code

11N

One-letter code

X

Molecule name

1-[1'-(3-phenylacryloyl)spiro[1-benzofuran-3,4'-piperidin]-5-yl]methanamine

Systematic names

ProgramVersionName
ACDLabs 10.04 1-{1'-[(2E)-3-phenylprop-2-enoyl]spiro[1-benzofuran-3,4'-piperidin]-5-yl}methanamine
OpenEye OEToolkits 1.5.0 1-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-3-phenyl-prop-2-en-1-one

Formula

C22 H24 N2 O2

Formal charge

0

Molecular weight

348.438 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(N3CCC1(c2c(OC1)ccc(c2)CN)CC3)\C=C\c4ccccc4
SMILES CACTVS 3.341 NCc1ccc2OCC3(CCN(CC3)C(=O)C=Cc4ccccc4)c2c1
SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)C=CC(=O)N2CCC3(CC2)COc4c3cc(cc4)CN
Canonical SMILES CACTVS 3.341 NCc1ccc2OCC3(CCN(CC3)C(=O)/C=C/c4ccccc4)c2c1
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)C=CC(=O)N2CCC3(CC2)COc4c3cc(cc4)CN

IUPAC InChI

InChI=1S/C22H24N2O2/c23-15-18-6-8-20-19(14-18)22(16-26-20)10-12-24(13-11-22)21(25)9-7-17-4-2-1-3-5-17/h1-9,14H,10-13,15-16,23H2/b9-7+

IUPAC InChI key

RQWYWHUKHYFIPB-VQHVLOKHSA-N
11N

wwPDB Information

Atom count

50 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-01-10

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned