Chemical Components in the PDB

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1MN : Summary

Code

1MN

One-letter code

X

Molecule name

(2S,5R,6S)-2-benzyl-5,6-bis(4-bromophenyl)-4-methylmorpholin-3-one

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S,5R,6S)-2-benzyl-5,6-bis(4-bromophenyl)-4-methylmorpholin-3-one
OpenEye OEToolkits 1.7.6 (2S,5R,6S)-5,6-bis(4-bromophenyl)-4-methyl-2-(phenylmethyl)morpholin-3-one

Formula

C24 H21 Br2 N O2

Formal charge

0

Molecular weight

515.237 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Brc1ccc(cc1)C3OC(C(=O)N(C3c2ccc(Br)cc2)C)Cc4ccccc4
SMILES CACTVS 3.370 CN1[CH]([CH](O[CH](Cc2ccccc2)C1=O)c3ccc(Br)cc3)c4ccc(Br)cc4
SMILES OpenEye OEToolkits 1.7.6 CN1C(C(OC(C1=O)Cc2ccccc2)c3ccc(cc3)Br)c4ccc(cc4)Br
Canonical SMILES CACTVS 3.370 CN1[C@@H]([C@@H](O[C@@H](Cc2ccccc2)C1=O)c3ccc(Br)cc3)c4ccc(Br)cc4
Canonical SMILES OpenEye OEToolkits 1.7.6 CN1[C@@H]([C@@H](O[C@H](C1=O)Cc2ccccc2)c3ccc(cc3)Br)c4ccc(cc4)Br

IUPAC InChI

InChI=1S/C24H21Br2NO2/c1-27-22(17-7-11-19(25)12-8-17)23(18-9-13-20(26)14-10-18)29-21(24(27)28)15-16-5-3-2-4-6-16/h2-14,21-23H,15H2,1H3/t21-,22+,23-/m0/s1

IUPAC InChI key

YYVYIVSNIAMIER-ZRBLBEILSA-N
1MN

wwPDB Information

Atom count

50 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-04-02

Last modified at

2013-04-26

Status

Released

Obsoleted

Not Assigned