Chemical Components in the PDB

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JQ7 : Summary

Code

JQ7

One-letter code

X

Molecule name

2-[(4R)-4-hydroxy-1,1-dioxo-3,4-dihydro-1lambda~6~,2-benzothiazin-2(1H)-yl]acetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 2-[(4R)-4-hydroxy-1,1-dioxo-3,4-dihydro-1lambda~6~,2-benzothiazin-2(1H)-yl]acetamide
OpenEye OEToolkits 2.0.6 2-[(4~{R})-4-oxidanyl-1,1-bis(oxidanylidene)-3,4-dihydro-1$l^{6},2-benzothiazin-2-yl]ethanamide

Formula

C10 H12 N2 O4 S

Formal charge

0

Molecular weight

256.278 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1cccc2c1C(CN(CC(N)=O)S2(=O)=O)O
SMILES CACTVS 3.385 NC(=O)CN1C[CH](O)c2ccccc2[S]1(=O)=O
SMILES OpenEye OEToolkits 2.0.6 c1ccc2c(c1)C(CN(S2(=O)=O)CC(=O)N)O
Canonical SMILES CACTVS 3.385 NC(=O)CN1C[C@H](O)c2ccccc2[S]1(=O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc2c(c1)[C@H](CN(S2(=O)=O)CC(=O)N)O

IUPAC InChI

InChI=1S/C10H12N2O4S/c11-10(14)6-12-5-8(13)7-3-1-2-4-9(7)17(12,15)16/h1-4,8,13H,5-6H2,(H2,11,14)/t8-/m0/s1

IUPAC InChI key

BCYNBASAOBNZAN-QMMMGPOBSA-N
JQ7

wwPDB Information

Atom count

29 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-09-12

Last modified at

2018-10-05

Status

Released

Obsoleted

Not Assigned