Chemical Components in the PDB

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THI : Summary

Code

THI

One-letter code

X

Molecule name

THIAZOLO-3-PHENYLISOINDOL-1-ONE

Systematic names

ProgramVersionName
ACDLabs 10.04 (9bS)-9b-phenyl-2,3-dihydro[1,3]thiazolo[2,3-a]isoindol-5(9bH)-one
OpenEye OEToolkits 1.5.0 (9bS)-9b-phenyl-2,3-dihydro-[1,3]thiazolo[3,2-b]isoindol-5-one

Formula

C16 H13 N O S

Formal charge

0

Molecular weight

267.346 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C2c1c(cccc1)C3(SCCN23)c4ccccc4
SMILES CACTVS 3.341 O=C1N2CCS[C]2(c3ccccc3)c4ccccc14
SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)C23c4ccccc4C(=O)N2CCS3
Canonical SMILES CACTVS 3.341 O=C1N2CCS[C@@]2(c3ccccc3)c4ccccc14
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)[C@]23c4ccccc4C(=O)N2CCS3

IUPAC InChI

InChI=1S/C16H13NOS/c18-15-13-8-4-5-9-14(13)16(17(15)10-11-19-16)12-6-2-1-3-7-12/h1-9H,10-11H2/t16-/m0/s1

IUPAC InChI key

CTGFADZNCCTVMP-INIZCTEOSA-N
THI

wwPDB Information

Atom count

32 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned