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- ChemComp-I4M: 8-Methyl-2,5,20-trioxa-8,13,17-triazatetracyclo[11.10.2.014,19.02... -

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Basic information

EntryDatabase: PDB chemical components / ID: I4M
NameName: 8-Methyl-2,5,20-trioxa-8,13,17-triazatetracyclo[11.10.2.014,19.021,25]pentacosa-1(24),14(19),15,17,21(25),22-hexaene

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Chemical information

Composition
Formula: C20H25N3O3 / Number of atoms: 51 / Formula weight: 355.431 / Formal charge: 0
Others

7xsv

Type: non-polymer / PDB classification: HETAIN / Three letter code: I4M / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7XSV
History
Create componentJun 2, 2022
Initial releaseJul 13, 2022
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CN1CCCCN2c3ccncc3Oc4ccc(OCCOCC1)cc24
OpenEye OEToolkits 2.0.7CN1CCCCN2c3ccncc3Oc4c2cc(cc4)OCCOCC1

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SMILES CANONICAL

CACTVS 3.385CN1CCCCN2c3ccncc3Oc4ccc(OCCOCC1)cc24
OpenEye OEToolkits 2.0.7CN1CCCCN2c3ccncc3Oc4c2cc(cc4)OCCOCC1

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InChI

InChI 1.03InChI=1S/C20H25N3O3/c1-22-8-2-3-9-23-17-6-7-21-15-20(17)26-19-5-4-16(14-18(19)23)25-13-12-24-11-10-22/h4-7,14-15H,2-3,8-13H2,1H3

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InChIKey

InChI 1.03WTBWDBYLOIJUON-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7xsv:
Crystal Structures of PIM1 in Complex with Macrocyclic Compound H3

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