Chemical Components in the PDB

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QJA : Summary

Code

QJA

One-letter code

X

Molecule name

1-[(7S)-7-(thiophen-2-yl)-6,7-dihydro-1,4-thiazepin-4(5H)-yl]ethan-1-one

Systematic names

ProgramVersionName
ACDLabs 12.01 1-[(7S)-7-(thiophen-2-yl)-6,7-dihydro-1,4-thiazepin-4(5H)-yl]ethan-1-one
OpenEye OEToolkits 2.0.7 1-[(7~{S})-7-thiophen-2-yl-6,7-dihydro-5~{H}-1,4-thiazepin-4-yl]ethanone

Formula

C11 H13 N O S2

Formal charge

0

Molecular weight

239.357 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CC(N1C=CSC(CC1)c2sccc2)=O
SMILES CACTVS 3.385 CC(=O)N1CC[CH](SC=C1)c2sccc2
SMILES OpenEye OEToolkits 2.0.7 CC(=O)N1CCC(SC=C1)c2cccs2
Canonical SMILES CACTVS 3.385 CC(=O)N1CC[C@H](SC=C1)c2sccc2
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(=O)N1CC[C@H](SC=C1)c2cccs2

IUPAC InChI

InChI=1S/C11H13NOS2/c1-9(13)12-5-4-11(15-8-6-12)10-3-2-7-14-10/h2-3,6-8,11H,4-5H2,1H3/t11-/m0/s1

IUPAC InChI key

HQSICPPXMQFZST-NSHDSACASA-N
QJA

wwPDB Information

Atom count

28 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-11-04

Last modified at

2019-12-27

Status

Released

Obsoleted

Not Assigned