Chemical Components in the PDB

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BM1 : Summary

Code

BM1

One-letter code

X

Molecule name

(R)-(+)9B-(3-METHYL)PHENYL-2,3-DIHYDROTHIAZOLO[2,3-A]ISOINDOL-5(9BH)-ONE

Synonyms

BM+21.1326

Systematic names

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

Formula

C17 H15 N O S

Formal charge

0

Molecular weight

281.372 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C2c1c(cccc1)C3(SCCN23)c4cccc(c4)C
SMILES CACTVS 3.341 Cc1cccc(c1)[C]23SCCN2C(=O)c4ccccc34
SMILES OpenEye OEToolkits 1.5.0 Cc1cccc(c1)C23c4ccccc4C(=O)N2CCS3
Canonical SMILES CACTVS 3.341 Cc1cccc(c1)[C@]23SCCN2C(=O)c4ccccc34
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1cccc(c1)[C@@]23c4ccccc4C(=O)N2CCS3

IUPAC InChI

InChI=1S/C17H15NOS/c1-12-5-4-6-13(11-12)17-15-8-3-2-7-14(15)16(19)18(17)9-10-20-17/h2-8,11H,9-10H2,1H3/t17-/m1/s1

IUPAC InChI key

FQVDJZWFSZSGGA-QGZVFWFLSA-N
BM1

wwPDB Information

Atom count

35 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-20

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned