Chemical Components in the PDB

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BEP : Summary

Code

BEP

One-letter code

X

Molecule name

1-ISOBUTOXY-2-PYRROLIDINO-3[N-BENZYLANILINO] PROPANE

Systematic names

ProgramVersionName
ACDLabs 10.04 N-benzyl-N-[(2S)-3-(2-methylpropoxy)-2-pyrrolidin-1-ylpropyl]aniline
OpenEye OEToolkits 1.5.0 N-[(2S)-3-(2-methylpropoxy)-2-pyrrolidin-1-yl-propyl]-N-(phenylmethyl)aniline

Formula

C24 H34 N2 O

Formal charge

0

Molecular weight

366.54 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O(CC(C)C)CC(N1CCCC1)CN(c2ccccc2)Cc3ccccc3
SMILES CACTVS 3.341 CC(C)COC[CH](CN(Cc1ccccc1)c2ccccc2)N3CCCC3
SMILES OpenEye OEToolkits 1.5.0 CC(C)COCC(CN(Cc1ccccc1)c2ccccc2)N3CCCC3
Canonical SMILES CACTVS 3.341 CC(C)COC[C@H](CN(Cc1ccccc1)c2ccccc2)N3CCCC3
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(C)COC[C@H](C[N@@](Cc1ccccc1)c2ccccc2)N3CCCC3

IUPAC InChI

InChI=1S/C24H34N2O/c1-21(2)19-27-20-24(25-15-9-10-16-25)18-26(23-13-7-4-8-14-23)17-22-11-5-3-6-12-22/h3-8,11-14,21,24H,9-10,15-20H2,1-2H3/t24-/m0/s1

IUPAC InChI key

UIEATEWHFDRYRU-DEOSSOPVSA-N
BEP

wwPDB Information

Atom count

61 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2000-01-24

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned