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- ChemComp-H30: 5'-methoxy-6'-(1-methyl-2,3,4,7-tetrahydroazepin-5-yl)spiro[cyclo... -

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Basic information

EntryDatabase: PDB chemical components / ID: H30
NameName: 5'-methoxy-6'-(1-methyl-2,3,4,7-tetrahydroazepin-5-yl)spiro[cyclobutane-1,3'-indole]-2'-amine

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Chemical information

Composition
Formula: C19H25N3O / Number of atoms: 48 / Formula weight: 311.421 / Formal charge: 0
Others

7dcf

Type: non-polymer / PDB classification: HETAIN / Three letter code: H30 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7DCF
History
Create componentOct 29, 2020
Initial releaseFeb 10, 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

CACTVS 3.385COc1cc2c(cc1C3=CCN(C)CCC3)N=C(N)C24CCC4
OpenEye OEToolkits 2.0.7CN1CCCC(=CC1)c2cc3c(cc2OC)C4(CCC4)C(=N3)N

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SMILES CANONICAL

CACTVS 3.385COc1cc2c(cc1C3=CCN(C)CCC3)N=C(N)C24CCC4
OpenEye OEToolkits 2.0.7CN1CCCC(=CC1)c2cc3c(cc2OC)C4(CCC4)C(=N3)N

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InChI

InChI 1.03InChI=1S/C19H25N3O/c1-22-9-3-5-13(6-10-22)14-11-16-15(12-17(14)23-2)19(7-4-8-19)18(20)21-16/h6,11-12H,3-5,7-10H2,1-2H3,(H2,20,21)

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InChIKey

InChI 1.03VMVRYCYPSDCNEH-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7dcf:
Crystal structure of EHMT2 SET domain in complex with compound 10

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