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- ChemComp-JC3: 3-methyl-2-[[(3R,5R)-1-methyl-5-phenyl-piperidin-3-yl]amino]-6,7-... -

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Basic information

EntryDatabase: PDB chemical components / ID: JC3
NameName: 3-methyl-2-[[(3R,5R)-1-methyl-5-phenyl-piperidin-3-yl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one

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Chemical information

Composition
Formula: C20H26N4O / Number of atoms: 51 / Formula weight: 338.447 / Formal charge: 0
Others

7dn4

Type: non-polymer / PDB classification: HETAIN / Three letter code: JC3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7DN4
History
Create componentMay 14, 2021
Initial releaseOct 20, 2021
External linksUniChem / ChemSpider / ChEMBL / 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 3.385CN1C[CH](C[CH](C1)c2ccccc2)NC3=NC4=C(CCC4)C(=O)N3C
OpenEye OEToolkits 2.0.7CN1CC(CC(C1)NC2=NC3=C(CCC3)C(=O)N2C)c4ccccc4

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SMILES CANONICAL

CACTVS 3.385CN1C[C@@H](C[C@@H](C1)c2ccccc2)NC3=NC4=C(CCC4)C(=O)N3C
OpenEye OEToolkits 2.0.7CN1C[C@H](C[C@H](C1)NC2=NC3=C(CCC3)C(=O)N2C)c4ccccc4

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InChI

InChI 1.03InChI=1S/C20H26N4O/c1-23-12-15(14-7-4-3-5-8-14)11-16(13-23)21-20-22-18-10-6-9-17(18)19(25)24(20)2/h3-5,7-8,15-16H,6,9-13H2,1-2H3,(H,21,22)/t15-,16+/m0/s1

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InChIKey

InChI 1.03PUACXQJMNIDQMB-JKSUJKDBSA-N

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PDB entries

Showing all 1 items

PDB-7dn4:
The crystal structure of Cpd8 in complex with BPTF bromodomain

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