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- ChemComp-H8G: N,N-diethyl-N'-[(8alpha)-6-methyl-9,10-didehydroergolin-8-yl]urea -

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Basic information

EntryDatabase: PDB chemical components / ID: H8G
NameName: N,N-diethyl-N'-[(8alpha)-6-methyl-9,10-didehydroergolin-8-yl]urea
Synonyms: lisuride

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Chemical information

Composition
Formula: C20H26N4O / Number of atoms: 51 / Formula weight: 338.447 / Formal charge: 0
Others

6drx

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: H8G / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6DRX
History
Create componentJun 15, 2018
Other modificationJun 15, 2018
Initial releaseAug 29, 2018
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / 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 12.01CCN(CC)C(=O)NC3C=C2c4cccc1c4c(cn1)CC2N(C)C3
CACTVS 3.385CCN(CC)C(=O)N[CH]1CN(C)[CH]2Cc3c[nH]c4cccc(C2=C1)c34
OpenEye OEToolkits 2.0.6CCN(CC)C(=O)NC1CN(C2Cc3c[nH]c4c3c(ccc4)C2=C1)C

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C20H26N4O/c1-4-24(5-2)20(25)22-14-10-16-15-7-6-8-17-19(15)13(11-21-17)9-18(16)23(3)12-14/h6-8,10-11,14,18,21H,4-5,9,12H2,1-3H3,(H,22,25)/t14-,18+/m0/s1

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InChIKey

InChI 1.03BKRGVLQUQGGVSM-KBXCAEBGSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N,N-diethyl-N'-[(8alpha)-6-methyl-9,10-didehydroergolin-8-yl]urea
OpenEye OEToolkits 2.0.63-[(6~{a}~{R},9~{S})-7-methyl-6,6~{a},8,9-tetrahydro-4~{H}-indolo[4,3-fg]quinolin-9-yl]-1,1-diethyl-urea

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PDB entries

Showing all 4 items

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

PDB-7um6:
CryoEM structure of Go-coupled 5-HT5AR in complex with Lisuride

PDB-7wc7:
Crystal structure of serotonin 2A receptor in complex with lisuride

PDB-8uwl:
5-HT2AR bound to Lisuride in complex with a mini-Gq protein and an active-state stabilizing single-chain variable fragment (scFv16) obtained by cryo-electron microscopy (cryoEM)

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