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- ChemComp-RGM: (3aS,8S,9aS)-2-acetyl-10-methyl-2,3,6,8,9,9a-hexahydro-3a,8-epimi... -

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Basic information

EntryDatabase: PDB chemical components / ID: RGM
NameName: (3aS,8S,9aS)-2-acetyl-10-methyl-2,3,6,8,9,9a-hexahydro-3a,8-epiminocyclohepta[1,2-c:4,5-c']dipyrrol-4(1H)-one

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Chemical information

Composition
Formula: C14H17N3O2 / Number of atoms: 36 / Formula weight: 259.304 / Formal charge: 0
Others

5qxk

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: RGM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5QXK
History
Create componentFeb 12, 2020
Initial releaseApr 8, 2020
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 12.01C1(=O)C43C(CC(c2cncc12)N3C)CN(C(C)=O)C4
CACTVS 3.385CN1[CH]2C[CH]3CN(C[C]13C(=O)c4c[nH]cc24)C(C)=O
OpenEye OEToolkits 2.0.6CC(=O)N1CC2CC3c4c[nH]cc4C(=O)C2(C1)N3C

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SMILES CANONICAL

CACTVS 3.385CN1[C@H]2C[C@H]3CN(C[C@@]13C(=O)c4c[nH]cc24)C(C)=O
OpenEye OEToolkits 2.0.6CC(=O)N1C[C@@H]2C[C@H]3c4c[nH]cc4C(=O)[C@]2(C1)N3C

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InChI

InChI 1.03InChI=1S/C14H17N3O2/c1-8(18)17-6-9-3-12-10-4-15-5-11(10)13(19)14(9,7-17)16(12)2/h4-5,9,12,15H,3,6-7H2,1-2H3/t9-,12-,14+/m0/s1

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InChIKey

InChI 1.03CPZLROCUKBXZER-DUFXMDAXSA-N

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PDB entries

Showing all 1 items

PDB-5qxk:
PanDDA analysis group deposition -- Crystal Structure of ATAD2 in complex with PC581

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