Chemical Components in the PDB

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6U8 : Summary

Code

6U8

One-letter code

X

Molecule name

(2~{R})-2-(2-bromophenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methyl-amino]-2-propan-2-yl-pentanenitrile

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.5 (2~{R})-2-(2-bromophenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methyl-amino]-2-propan-2-yl-pentanenitrile

Formula

C25 H33 Br N2 O2

Formal charge

0

Molecular weight

473.446 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1ccc(CCN(C)CCC[C](C#N)(C(C)C)c2ccccc2Br)cc1OC
SMILES OpenEye OEToolkits 2.0.5 CC(C)C(CCCN(C)CCc1ccc(c(c1)OC)OC)(C#N)c2ccccc2Br
Canonical SMILES CACTVS 3.385 COc1ccc(CCN(C)CCC[C@@](C#N)(C(C)C)c2ccccc2Br)cc1OC
Canonical SMILES OpenEye OEToolkits 2.0.5 CC(C)[C@@](CCCN(C)CCc1ccc(c(c1)OC)OC)(C#N)c2ccccc2Br

IUPAC InChI

InChI=1S/C25H33BrN2O2/c1-19(2)25(18-27,21-9-6-7-10-22(21)26)14-8-15-28(3)16-13-20-11-12-23(29-4)24(17-20)30-5/h6-7,9-12,17,19H,8,13-16H2,1-5H3/t25-/m1/s1

IUPAC InChI key

KXOBUGZMWSPKEA-RUZDIDTESA-N
6U8

wwPDB Information

Atom count

63 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-06-27

Last modified at

2016-08-24

Status

Released

Obsoleted

Not Assigned