Chemical Components in the PDB

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9C6 : Summary

Code

9C6

One-letter code

X

Molecule name

9-(4-phenoxyphenyl)-3,4-dihydro-2H-2lambda~6~-pyrido[2,1-c][1,2,4]thiadiazine-2,2-dione

Systematic names

ProgramVersionName
ACDLabs 12.01 9-(4-phenoxyphenyl)-3,4-dihydro-2H-2lambda~6~-pyrido[2,1-c][1,2,4]thiadiazine-2,2-dione
OpenEye OEToolkits 2.0.6 9-(4-phenoxyphenyl)-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine 2,2-dioxide

Formula

C19 H16 N2 O3 S

Formal charge

0

Molecular weight

352.407 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N41CCS(=O)(=O)N=C1C(c2ccc(cc2)Oc3ccccc3)=CC=C4
SMILES CACTVS 3.385 O=[S]1(=O)CCN2C=CC=C(c3ccc(Oc4ccccc4)cc3)C2=N1
SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)Oc2ccc(cc2)C3=CC=CN4C3=NS(=O)(=O)CC4
Canonical SMILES CACTVS 3.385 O=[S]1(=O)CCN2C=CC=C(c3ccc(Oc4ccccc4)cc3)C2=N1
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)Oc2ccc(cc2)C3=CC=CN4C3=NS(=O)(=O)CC4

IUPAC InChI

InChI=1S/C19H16N2O3S/c22-25(23)14-13-21-12-4-7-18(19(21)20-25)15-8-10-17(11-9-15)24-16-5-2-1-3-6-16/h1-12H,13-14H2

IUPAC InChI key

VKKLOYOLCCDGLD-UHFFFAOYSA-N
9C6

wwPDB Information

Atom count

41 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-03-09

Last modified at

2019-01-11

Status

Released

Obsoleted

Not Assigned