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- ChemComp-74D: 1-[(1~{R})-1-[1-[2,2-bis(fluoranyl)propyl]piperidin-4-yl]ethyl]-~... -

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Basic information

EntryDatabase: PDB chemical components / ID: 74D
NameName: 1-[(1~{R})-1-[1-[2,2-bis(fluoranyl)propyl]piperidin-4-yl]ethyl]-~{N}-[(4-methoxy-6-methyl-2-oxidanylidene-3~{H}-pyridin-3-yl)methyl]-2-methyl-indole-3-carboxamide

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Chemical information

Composition
Formula: C28H36F2N4O3 / Number of atoms: 73 / Formula weight: 514.607 / Formal charge: 0
Others

5ls6

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 74D / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5LS6
History
Create componentAug 23, 2016
Initial releaseFeb 22, 2017
External linksUniChem / ChemSpider / ZINC / 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 3.385COC1=CC(=NC(=O)[CH]1CNC(=O)c2c(C)n([CH](C)C3CCN(CC3)CC(C)(F)F)c4ccccc24)C
OpenEye OEToolkits 2.0.5Cc1c(c2ccccc2n1C(C)C3CCN(CC3)CC(C)(F)F)C(=O)NCC4C(=CC(=NC4=O)C)OC

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SMILES CANONICAL

CACTVS 3.385COC1=CC(=NC(=O)[C@H]1CNC(=O)c2c(C)n([C@H](C)C3CCN(CC3)CC(C)(F)F)c4ccccc24)C
OpenEye OEToolkits 2.0.5Cc1c(c2ccccc2n1[C@H](C)C3CCN(CC3)CC(C)(F)F)C(=O)NCC4C(=CC(=NC4=O)C)OC

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InChI

InChI 1.03InChI=1S/C28H36F2N4O3/c1-17-14-24(37-5)22(26(35)32-17)15-31-27(36)25-19(3)34(23-9-7-6-8-21(23)25)18(2)20-10-12-33(13-11-20)16-28(4,29)30/h6-9,14,18,20,22H,10-13,15-16H2,1-5H3,(H,31,36)/t18-,22+/m1/s1

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InChIKey

InChI 1.03MNZANYNOXFULDI-GCJKJVERSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.51-[(1~{R})-1-[1-[2,2-bis(fluoranyl)propyl]piperidin-4-yl]ethyl]-~{N}-[(4-methoxy-6-methyl-2-oxidanylidene-3~{H}-pyridin-3-yl)methyl]-2-methyl-indole-3-carboxamide

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PDB entries

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PDB-5ls6:
Structure of Human Polycomb Repressive Complex 2 (PRC2) with inhibitor

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