Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

BM5 : Summary

Code

BM5

One-letter code

X

Molecule name

(R)-(+) 5(9BH)-OXO-9B-PHENYL-2,3-DIHYDROTHIAZOLO[2,3-A]ISOINDOL-3-CARBOXYLIC ACID METHYL ESTER

Synonyms

BM +50.0934

Systematic names

ProgramVersionName
ACDLabs 10.04 methyl (3R,9bR)-5-oxo-9b-phenyl-2,3,5,9b-tetrahydro[1,3]thiazolo[2,3-a]isoindole-3-carboxylate
OpenEye OEToolkits 1.5.0 methyl (3R,9bR)-5-oxo-9b-phenyl-2,3-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxylate

Formula

C18 H15 N O3 S

Formal charge

0

Molecular weight

325.382 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C2c1c(cccc1)C3(SCC(N23)C(=O)OC)c4ccccc4
SMILES CACTVS 3.341 COC(=O)[CH]1CS[C]2(N1C(=O)c3ccccc23)c4ccccc4
SMILES OpenEye OEToolkits 1.5.0 COC(=O)C1CSC2(N1C(=O)c3c2cccc3)c4ccccc4
Canonical SMILES CACTVS 3.341 COC(=O)[C@@H]1CS[C@]2(N1C(=O)c3ccccc23)c4ccccc4
Canonical SMILES OpenEye OEToolkits 1.5.0 COC(=O)[C@@H]1CS[C@]2(N1C(=O)c3c2cccc3)c4ccccc4

IUPAC InChI

InChI=1S/C18H15NO3S/c1-22-17(21)15-11-23-18(12-7-3-2-4-8-12)14-10-6-5-9-13(14)16(20)19(15)18/h2-10,15H,11H2,1H3/t15-,18+/m0/s1

IUPAC InChI key

JYIHODAXBBPFQF-MAUKXSAKSA-N
BM5

wwPDB Information

Atom count

38 (23 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

2021-03-01

Status

Released

Obsoleted

Not Assigned