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- ChemComp-92S: 1-(4-fluorophenyl)-4-[(10~{R},15~{S})-4-methyl-1,4,12-triazatetra... -

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Basic information

EntryDatabase: PDB chemical components / ID: 92S
NameName: 1-(4-fluorophenyl)-4-[(10~{R},15~{S})-4-methyl-1,4,12-triazatetracyclo[7.6.1.0^{5,16}.0^{10,15}]hexadeca-5,7,9(16)-trien-12-yl]butan-1-one
Synonyms: lumateperone
Commentmedication, antipsychotic*YM

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Chemical information

Composition
Formula: C24H28FN3O / Number of atoms: 57 / Formula weight: 393.497 / Formal charge: 0
Others

7wc8

Type: non-polymer / PDB classification: HETAIN / Three letter code: 92S / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7WC8
History
Create componentJan 1, 2022
Initial releaseJan 26, 2022
Modify synonymsSep 27, 2022
External linksUniChem / ChemSpider / ChEMBL / ChemicalBook / DrugBank / 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

CACTVS 3.385CN1CCN2[CH]3CCN(CCCC(=O)c4ccc(F)cc4)C[CH]3c5cccc1c25
OpenEye OEToolkits 2.0.7CN1CCN2c3c1cccc3C4C2CCN(C4)CCCC(=O)c5ccc(cc5)F

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SMILES CANONICAL

CACTVS 3.385CN1CCN2[C@H]3CCN(CCCC(=O)c4ccc(F)cc4)C[C@H]3c5cccc1c25
OpenEye OEToolkits 2.0.7CN1CCN2c3c1cccc3[C@H]4[C@@H]2CCN(C4)CCCC(=O)c5ccc(cc5)F

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InChI

InChI 1.06InChI=1S/C24H28FN3O/c1-26-14-15-28-21-11-13-27(16-20(21)19-4-2-5-22(26)24(19)28)12-3-6-23(29)17-7-9-18(25)10-8-17/h2,4-5,7-10,20-21H,3,6,11-16H2,1H3/t20-,21-/m0/s1

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InChIKey

InChI 1.06HOIIHACBCFLJET-SFTDATJTSA-N

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PDB entries

Showing all 1 items

PDB-7wc8:
Crystal structure of serotonin 2A receptor in complex with lumateperone

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