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- ChemComp-HAF: tert-butyl 3-methyl-2-[[(3R,5R)-1-methyl-5-phenyl-piperidin-3-yl]... -

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Basic information

EntryDatabase: PDB chemical components / ID: HAF
NameName: tert-butyl 3-methyl-2-[[(3R,5R)-1-methyl-5-phenyl-piperidin-3-yl]amino]-4-oxidanylidene-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate

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Chemical information

Composition
Formula: C24H33N5O3 / Number of atoms: 65 / Formula weight: 439.551 / Formal charge: 0
Others

7dmy

Type: non-polymer / PDB classification: HETAIN / Three letter code: HAF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7DMY
History
Create componentDec 14, 2020
Initial releaseOct 20, 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 3.385CN1C[CH](C[CH](C1)c2ccccc2)NC3=NC4=C(CN(C4)C(=O)OC(C)(C)C)C(=O)N3C
OpenEye OEToolkits 2.0.7CC(C)(C)OC(=O)N1CC2=C(C1)N=C(N(C2=O)C)NC3CC(CN(C3)C)c4ccccc4

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SMILES CANONICAL

CACTVS 3.385CN1C[C@@H](C[C@@H](C1)c2ccccc2)NC3=NC4=C(CN(C4)C(=O)OC(C)(C)C)C(=O)N3C
OpenEye OEToolkits 2.0.7CC(C)(C)OC(=O)N1CC2=C(C1)N=C(N(C2=O)C)N[C@@H]3C[C@@H](CN(C3)C)c4ccccc4

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InChI

InChI 1.03InChI=1S/C24H33N5O3/c1-24(2,3)32-23(31)29-14-19-20(15-29)26-22(28(5)21(19)30)25-18-11-17(12-27(4)13-18)16-9-7-6-8-10-16/h6-10,17-18H,11-15H2,1-5H3,(H,25,26)/t17-,18+/m0/s1

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InChIKey

InChI 1.03WGOOEWVIQMHMCB-ZWKOTPCHSA-N

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PDB entries

Showing all 1 items

PDB-7dmy:
The crystal structure of Cpd7 in complex with BPTF bromodomain

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