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- ChemComp-H8J: (8alpha)-N-[(2S)-1-hydroxybutan-2-yl]-1,6-dimethyl-9,10-didehydro... -

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Basic information

EntryDatabase: PDB chemical components / ID: H8J
NameName: (8alpha)-N-[(2S)-1-hydroxybutan-2-yl]-1,6-dimethyl-9,10-didehydroergoline-8-carboxamide
Synonyms: methysergide
Commentmedication*YM

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Chemical information

Composition
Formula: C21H27N3O2 / Number of atoms: 53 / Formula weight: 353.458 / Formal charge: 0
Others

6drz

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: H8J / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6DRZ
History
Create componentJun 15, 2018
Initial releaseAug 29, 2018
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / BindingDB / ChEBI / ChEMBL / CompTox / GtoPharmacology / KEGG_Ligand / Metabolights / Nikkaji / PubChem / SureChEMBL / 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 12.01CCC(CO)NC(=O)C3C=C2c4cccc1c4c(cn1C)CC2N(C)C3
CACTVS 3.385CC[CH](CO)NC(=O)[CH]1CN(C)[CH]2Cc3cn(C)c4cccc(C2=C1)c34
OpenEye OEToolkits 2.0.6CCC(CO)NC(=O)C1CN(C2Cc3cn(c4c3c(ccc4)C2=C1)C)C

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SMILES CANONICAL

CACTVS 3.385CC[C@@H](CO)NC(=O)[C@H]1CN(C)[C@@H]2Cc3cn(C)c4cccc(C2=C1)c34
OpenEye OEToolkits 2.0.6CC[C@@H](CO)NC(=O)[C@H]1CN([C@@H]2Cc3cn(c4c3c(ccc4)C2=C1)C)C

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InChI

InChI 1.03InChI=1S/C21H27N3O2/c1-4-15(12-25)22-21(26)14-8-17-16-6-5-7-18-20(16)13(10-23(18)2)9-19(17)24(3)11-14/h5-8,10,14-15,19,25H,4,9,11-12H2,1-3H3,(H,22,26)/t14-,15+,19-/m1/s1

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InChIKey

InChI 1.03KPJZHOPZRAFDTN-ZRGWGRIASA-N

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SYSTEMATIC NAME

ACDLabs 12.01(8alpha)-N-[(2S)-1-hydroxybutan-2-yl]-1,6-dimethyl-9,10-didehydroergoline-8-carboxamide
OpenEye OEToolkits 2.0.6(6~{a}~{R},9~{R})-4,7-dimethyl-~{N}-[(2~{S})-1-oxidanylbutan-2-yl]-6,6~{a},8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide

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PDB entries

Showing all 1 items

PDB-6drz:
Structural Determinants of Activation and Biased Agonism at the 5-HT2B Receptor

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