Chemical Components in the PDB

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0NN : Summary

Code

0NN

One-letter code

X

Molecule name

1-benzyl-N-[3-(1'H,3H-spiro[2-benzofuran-1,4'-piperidin]-1'-yl)propyl]-D-prolinamide

Systematic names

ProgramVersionName
ACDLabs 12.01 1-benzyl-N-[3-(1'H,3H-spiro[2-benzofuran-1,4'-piperidin]-1'-yl)propyl]-D-prolinamide
OpenEye OEToolkits 1.7.6 (2R)-1-(phenylmethyl)-N-(3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropyl)pyrrolidine-2-carboxamide

Formula

C27 H35 N3 O2

Formal charge

0

Molecular weight

433.586 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NCCCN3CCC2(OCc1c2cccc1)CC3)C5N(Cc4ccccc4)CCC5
SMILES CACTVS 3.370 O=C(NCCCN1CCC2(CC1)OCc3ccccc23)[CH]4CCCN4Cc5ccccc5
SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)CN2CCCC2C(=O)NCCCN3CCC4(CC3)c5ccccc5CO4
Canonical SMILES CACTVS 3.370 O=C(NCCCN1CCC2(CC1)OCc3ccccc23)[C@H]4CCCN4Cc5ccccc5
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)CN2CCC[C@@H]2C(=O)NCCCN3CCC4(CC3)c5ccccc5CO4

IUPAC InChI

InChI=1S/C27H35N3O2/c31-26(25-12-6-17-30(25)20-22-8-2-1-3-9-22)28-15-7-16-29-18-13-27(14-19-29)24-11-5-4-10-23(24)21-32-27/h1-5,8-11,25H,6-7,12-21H2,(H,28,31)/t25-/m1/s1

IUPAC InChI key

MAKMQGKJURAJEN-RUZDIDTESA-N
0NN

wwPDB Information

Atom count

67 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-03-22

Last modified at

2012-04-20

Status

Released

Obsoleted

Not Assigned