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- ChemComp-BM5: (R)-(+) 5(9BH)-OXO-9B-PHENYL-2,3-DIHYDROTHIAZOLO[2,3-A]ISOINDOL-3... -

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Basic information

EntryDatabase: PDB chemical components / ID: BM5
NameName: (R)-(+) 5(9bh)-oxo-9B-phenyl-2,3-dihydrothiazolo[2,3-A]isoindol-3-carboxylic acid methyl ester
Synonyms: BM +50.0934

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Chemical information

Composition
Formula: C18H15NO3S / Number of atoms: 38 / Formula weight: 325.382 / Formal charge: 0
Others

1c0u

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BM5 / Model coordinates PDB-ID: 1C0U
History
Create componentJul 20, 1999
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / DrugBank / Nikkaji / PubChem / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

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

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SMILES CANONICAL

CACTVS 3.341COC(=O)[C@@H]1CS[C@]2(N1C(=O)c3ccccc23)c4ccccc4
OpenEye OEToolkits 1.5.0COC(=O)[C@@H]1CS[C@]2(N1C(=O)c3c2cccc3)c4ccccc4

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InChI

InChI 1.03InChI=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

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InChIKey

InChI 1.03JYIHODAXBBPFQF-MAUKXSAKSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-1c0u:
CRYSTAL STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE IN COMPLEX WITH BM+50.0934

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