Chemical Components in the PDB

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UWX : Summary

Code

UWX

One-letter code

X

Molecule name

~{N}-[1,4-dimethyl-7-morpholin-4-yl-2,3-bis(oxidanylidene)quinoxalin-6-yl]-4-(2-methylpropyl)benzenesulfonamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 ~{N}-[1,4-dimethyl-7-morpholin-4-yl-2,3-bis(oxidanylidene)quinoxalin-6-yl]-4-(2-methylpropyl)benzenesulfonamide

Formula

C24 H30 N4 O5 S

Formal charge

0

Molecular weight

486.584 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(C)Cc1ccc(cc1)[S](=O)(=O)Nc2cc3N(C)C(=O)C(=O)N(C)c3cc2N4CCOCC4
SMILES OpenEye OEToolkits 2.0.6 CC(C)Cc1ccc(cc1)S(=O)(=O)Nc2cc3c(cc2N4CCOCC4)N(C(=O)C(=O)N3C)C
Canonical SMILES CACTVS 3.385 CC(C)Cc1ccc(cc1)[S](=O)(=O)Nc2cc3N(C)C(=O)C(=O)N(C)c3cc2N4CCOCC4
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(C)Cc1ccc(cc1)S(=O)(=O)Nc2cc3c(cc2N4CCOCC4)N(C(=O)C(=O)N3C)C

IUPAC InChI

InChI=1S/C24H30N4O5S/c1-16(2)13-17-5-7-18(8-6-17)34(31,32)25-19-14-21-22(27(4)24(30)23(29)26(21)3)15-20(19)28-9-11-33-12-10-28/h5-8,14-16,25H,9-13H2,1-4H3

IUPAC InChI key

ITKWKFDZJCBVEW-UHFFFAOYSA-N
UWX

wwPDB Information

Atom count

64 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-01-18

Last modified at

2018-02-09

Status

Released

Obsoleted

Not Assigned