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- ChemComp-7LD: (8alpha)-N,N-diethyl-6-methyl-9,10-didehydroergoline-8-carboxamide -

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Basic information

EntryDatabase: PDB chemical components / ID: 7LD
NameName: (8alpha)-N,N-diethyl-6-methyl-9,10-didehydroergoline-8-carboxamide
Synonyms: Lysergic acid diethylamide

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Chemical information

Composition
Formula: C20H25N3O / Number of atoms: 49 / Formula weight: 323.432 / Formal charge: 0
Others

5tvn

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7LD / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5TVN
History
Create componentNov 10, 2016
Initial releaseFeb 1, 2017
Modify synonymsSep 27, 2022
External linksUniChem / ChemSpider / BindingDB / ChEBI / ChEMBL / CompTox / DrugBank / GtoPharmacology / KEGG_Ligand / Metabolights / NMRShiftDB / Nikkaji / PubChem / PubChem_TPharma / 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 12.01n1c4cccc2c4c(c1)CC3N(CC(C=C23)C(N(CC)CC)=O)C
CACTVS 3.385CCN(CC)C(=O)[CH]1CN(C)[CH]2Cc3c[nH]c4cccc(C2=C1)c34
OpenEye OEToolkits 2.0.6CCN(CC)C(=O)C1CN(C2Cc3c[nH]c4c3c(ccc4)C2=C1)C

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SMILES CANONICAL

CACTVS 3.385CCN(CC)C(=O)[C@H]1CN(C)[C@@H]2Cc3c[nH]c4cccc(C2=C1)c34
OpenEye OEToolkits 2.0.6CCN(CC)C(=O)[C@H]1CN([C@@H]2Cc3c[nH]c4c3c(ccc4)C2=C1)C

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InChI

InChI 1.03InChI=1S/C20H25N3O/c1-4-23(5-2)20(24)14-9-16-15-7-6-8-17-19(15)13(11-21-17)10-18(16)22(3)12-14/h6-9,11,14,18,21H,4-5,10,12H2,1-3H3/t14-,18-/m1/s1

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InChIKey

InChI 1.03VAYOSLLFUXYJDT-RDTXWAMCSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(8alpha)-N,N-diethyl-6-methyl-9,10-didehydroergoline-8-carboxamide
OpenEye OEToolkits 2.0.6(6~{a}~{R},9~{R})-~{N},~{N}-diethyl-7-methyl-6,6~{a},8,9-tetrahydro-4~{H}-indolo[4,3-fg]quinoline-9-carboxamide

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