Chemical Components in the PDB

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9C0 : Summary

Code

9C0

One-letter code

X

Molecule name

9-(4-~{tert}-butylphenyl)-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine 2,2-dioxide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 9-(4-~{tert}-butylphenyl)-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine 2,2-dioxide

Formula

C17 H20 N2 O2 S

Formal charge

0

Molecular weight

316.418 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(C)(C)c1ccc(cc1)C2=CC=CN3CC[S](=O)(=O)N=C23
SMILES OpenEye OEToolkits 2.0.6 CC(C)(C)c1ccc(cc1)C2=CC=CN3C2=NS(=O)(=O)CC3
Canonical SMILES CACTVS 3.385 CC(C)(C)c1ccc(cc1)C2=CC=CN3CC[S](=O)(=O)N=C23
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(C)(C)c1ccc(cc1)C2=CC=CN3C2=NS(=O)(=O)CC3

IUPAC InChI

InChI=1S/C17H20N2O2S/c1-17(2,3)14-8-6-13(7-9-14)15-5-4-10-19-11-12-22(20,21)18-16(15)19/h4-10H,11-12H2,1-3H3

IUPAC InChI key

NFUZLMGYOAJDAK-UHFFFAOYSA-N
9C0

wwPDB Information

Atom count

42 (22 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