Chemical Components in the PDB

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MQY : Summary

Code

MQY

One-letter code

X

Molecule name

(5S)-5-methyl-1-(quinolin-4-ylmethyl)-3-{4-[(trifluoromethyl)sulfonyl]phenyl}imidazolidine-2,4-dione

Systematic names

ProgramVersionName
ACDLabs 12.01 (5S)-5-methyl-1-(quinolin-4-ylmethyl)-3-{4-[(trifluoromethyl)sulfonyl]phenyl}imidazolidine-2,4-dione
OpenEye OEToolkits 1.7.0 (5S)-5-methyl-1-(quinolin-4-ylmethyl)-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidine-2,4-dione

Formula

C21 H16 F3 N3 O4 S

Formal charge

0

Molecular weight

463.43 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 FC(F)(F)S(=O)(=O)c4ccc(N3C(=O)N(Cc1ccnc2c1cccc2)C(C3=O)C)cc4
SMILES CACTVS 3.370 C[CH]1N(Cc2ccnc3ccccc23)C(=O)N(C1=O)c4ccc(cc4)[S](=O)(=O)C(F)(F)F
SMILES OpenEye OEToolkits 1.7.0 CC1C(=O)N(C(=O)N1Cc2ccnc3c2cccc3)c4ccc(cc4)S(=O)(=O)C(F)(F)F
Canonical SMILES CACTVS 3.370 C[C@@H]1N(Cc2ccnc3ccccc23)C(=O)N(C1=O)c4ccc(cc4)[S](=O)(=O)C(F)(F)F
Canonical SMILES OpenEye OEToolkits 1.7.0 C[C@H]1C(=O)N(C(=O)N1Cc2ccnc3c2cccc3)c4ccc(cc4)S(=O)(=O)C(F)(F)F

IUPAC InChI

InChI=1S/C21H16F3N3O4S/c1-13-19(28)27(15-6-8-16(9-7-15)32(30,31)21(22,23)24)20(29)26(13)12-14-10-11-25-18-5-3-2-4-17(14)18/h2-11,13H,12H2,1H3/t13-/m0/s1

IUPAC InChI key

GKQIKYWYJQQLLD-ZDUSSCGKSA-N
MQY

wwPDB Information

Atom count

48 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-08-09

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned