Chemical Components in the PDB

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JN1 : Summary

Code

JN1

One-letter code

X

Molecule name

(6R)-5,6-dihydro-1H-2,6-methano-1lambda~6~-1lambda~6~,2,5-benzothiadiazocine-1,1,4(3H)-trione

Systematic names

ProgramVersionName
ACDLabs 12.01 (6R)-5,6-dihydro-1H-2,6-methano-1lambda~6~-1lambda~6~,2,5-benzothiadiazocine-1,1,4(3H)-trione
OpenEye OEToolkits 2.0.6 (1~{R},9~{S})-8,8-bis(oxidanylidene)-8$l^{6}-thia-9,12-diazatricyclo[7.3.1.0^{2,7}]trideca-2(7),3,5-trien-11-one

Formula

C10 H10 N2 O3 S

Formal charge

0

Molecular weight

238.263 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c3ccc2c(C1CN(CC(=O)N1)S2(=O)=O)c3
SMILES CACTVS 3.385 O=C1C[N]2C[CH](N1)c3ccccc3[S]2(=O)=O
SMILES OpenEye OEToolkits 2.0.6 c1ccc2c(c1)C3CN(S2(=O)=O)CC(=O)N3
Canonical SMILES CACTVS 3.385 O=C1C[N@@]2C[C@H](N1)c3ccccc3[S]2(=O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc2c(c1)[C@@H]3C[N@](S2(=O)=O)CC(=O)N3

IUPAC InChI

InChI=1S/C10H10N2O3S/c13-10-6-12-5-8(11-10)7-3-1-2-4-9(7)16(12,14)15/h1-4,8H,5-6H2,(H,11,13)/t8-/m0/s1

IUPAC InChI key

OILUHIZMKUPPSN-QMMMGPOBSA-N
JN1

wwPDB Information

Atom count

26 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-09-11

Last modified at

2018-10-05

Status

Released

Obsoleted

Not Assigned