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- ChemComp-93F: (10~{R},15~{S})-12-[3-(2-methoxyphenyl)propyl]-4-methyl-1,4,12-tr... -

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Basic information

EntryDatabase: PDB chemical components / ID: 93F
NameName: (10~{R},15~{S})-12-[3-(2-methoxyphenyl)propyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.0^{5,16}.0^{10,15}]hexadeca-5(16),6,8-triene

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Chemical information

Composition
Formula: C24H31N3O / Number of atoms: 59 / Formula weight: 377.522 / Formal charge: 0
Others

7wc9

Type: non-polymer / PDB classification: HETAIN / Three letter code: 93F / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7WC9
History
Create componentJan 1, 2022
Initial releaseJan 26, 2022
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

CACTVS 3.385COc1ccccc1CCCN2CC[CH]3[CH](C2)c4cccc5N(C)CCN3c45
OpenEye OEToolkits 2.0.7CN1CCN2c3c1cccc3C4C2CCN(C4)CCCc5ccccc5OC

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SMILES CANONICAL

CACTVS 3.385COc1ccccc1CCCN2CC[C@H]3[C@@H](C2)c4cccc5N(C)CCN3c45
OpenEye OEToolkits 2.0.7CN1CCN2c3c1cccc3[C@H]4[C@@H]2CCN(C4)CCCc5ccccc5OC

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InChI

InChI 1.03InChI=1S/C24H31N3O/c1-25-15-16-27-21-12-14-26(13-6-8-18-7-3-4-11-23(18)28-2)17-20(21)19-9-5-10-22(25)24(19)27/h3-5,7,9-11,20-21H,6,8,12-17H2,1-2H3/t20-,21-/m0/s1

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InChIKey

InChI 1.03WFYFRJAKNJVZMP-SFTDATJTSA-N

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PDB entries

Showing all 1 items

PDB-7wc9:
Crystal structure of serotonin 2A receptor in complex with non-hallucinogenic psychedelic analog

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