Chemical Components in the PDB

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QDW : Summary

Code

QDW

One-letter code

X

Molecule name

methoxymethyloxathiatetraazatetracyclodocosahexaenedione

Systematic names

Not Assigned

Formula

C18 H22 N4 O4 S

Formal charge

0

Molecular weight

390.457 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1ncc2cc1N[S](=O)(=O)CCN(C)Cc3ccc4OCCN2c4c3
SMILES OpenEye OEToolkits 2.0.7 CN1CCS(=O)(=O)Nc2cc(cnc2OC)N3CCOc4c3cc(cc4)C1
Canonical SMILES CACTVS 3.385 COc1ncc2cc1N[S](=O)(=O)CCN(C)Cc3ccc4OCCN2c4c3
Canonical SMILES OpenEye OEToolkits 2.0.7 CN1CCS(=O)(=O)Nc2cc(cnc2OC)N3CCOc4c3cc(cc4)C1

IUPAC InChI

InChI=1S/C18H22N4O4S/c1-21-6-8-27(23,24)20-15-10-14(11-19-18(15)25-2)22-5-7-26-17-4-3-13(12-21)9-16(17)22/h3-4,9-11,20H,5-8,12H2,1-2H3

IUPAC InChI key

GANNRSDWVBVNOE-UHFFFAOYSA-N
QDW

wwPDB Information

Atom count

49 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-06-08

Last modified at

2020-07-24

Status

Released

Obsoleted

Not Assigned