Chemical Components in the PDB

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R88 : Summary

Code

R88

One-letter code

X

Molecule name

(4-BROMOPHENYL)[4-({(2E)-4-[CYCLOPROPYL(METHYL)AMINO]BUT-2-ENYL}OXY)PHENYL]METHANONE

Systematic names

ProgramVersionName
ACDLabs 10.04 (4-bromophenyl)[4-({(2E)-4-[cyclopropyl(methyl)amino]but-2-en-1-yl}oxy)phenyl]methanone
OpenEye OEToolkits 1.5.0 (4-bromophenyl)-[4-[(E)-4-(cyclopropyl-methyl-amino)but-2-enoxy]phenyl]methanone

Formula

C21 H22 Br N O2

Formal charge

0

Molecular weight

400.309 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Brc1ccc(cc1)C(=O)c3ccc(OC/C=C/CN(C)C2CC2)cc3
SMILES CACTVS 3.341 CN(CC=CCOc1ccc(cc1)C(=O)c2ccc(Br)cc2)C3CC3
SMILES OpenEye OEToolkits 1.5.0 CN(CC=CCOc1ccc(cc1)C(=O)c2ccc(cc2)Br)C3CC3
Canonical SMILES CACTVS 3.341 CN(C/C=C/COc1ccc(cc1)C(=O)c2ccc(Br)cc2)C3CC3
Canonical SMILES OpenEye OEToolkits 1.5.0 C[N@@](C\C=C\COc1ccc(cc1)C(=O)c2ccc(cc2)Br)C3CC3

IUPAC InChI

InChI=1S/C21H22BrNO2/c1-23(19-10-11-19)14-2-3-15-25-20-12-6-17(7-13-20)21(24)16-4-8-18(22)9-5-16/h2-9,12-13,19H,10-11,14-15H2,1H3/b3-2+

IUPAC InChI key

JAZMZJDLZUDIDG-NSCUHMNNSA-N
R88

wwPDB Information

Atom count

47 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2002-08-24

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned