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- ChemComp-XHN: 2-[[5-[2-(4-fluoranyl-2,6-dimethyl-phenoxy)-5-(2-oxidanylpropan-2... -

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Basic information

EntryDatabase: PDB chemical components / ID: XHN
NameName: 2-[[5-[2-(4-fluoranyl-2,6-dimethyl-phenoxy)-5-(2-oxidanylpropan-2-yl)phenyl]-1-methyl-2-oxidanylidene-pyridin-4-yl]amino]-~{N}-(4-oxidanylcyclohexyl)ethanamide

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Chemical information

Composition
Formula: C31H38FN3O5 / Number of atoms: 78 / Formula weight: 551.649 / Formal charge: 0
Others

8wy7

Type: non-polymer / PDB classification: HETAIN / Three letter code: XHN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8WY7
History
Create componentNov 2, 2023
Initial releaseJan 24, 2024
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=C(C(=CC1=O)NCC(=O)N[CH]2CC[CH](O)CC2)c3cc(ccc3Oc4c(C)cc(F)cc4C)C(C)(C)O
OpenEye OEToolkits 2.0.7Cc1cc(cc(c1Oc2ccc(cc2C3=CN(C(=O)C=C3NCC(=O)NC4CCC(CC4)O)C)C(C)(C)O)C)F

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SMILES CANONICAL

CACTVS 3.385CN1C=C(C(=CC1=O)NCC(=O)N[C@@H]2CC[C@@H](O)CC2)c3cc(ccc3Oc4c(C)cc(F)cc4C)C(C)(C)O
OpenEye OEToolkits 2.0.7Cc1cc(cc(c1Oc2ccc(cc2C3=CN(C(=O)C=C3NCC(=O)NC4CCC(CC4)O)C)C(C)(C)O)C)F

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InChI

InChI 1.06InChI=1S/C31H38FN3O5/c1-18-12-21(32)13-19(2)30(18)40-27-11-6-20(31(3,4)39)14-24(27)25-17-35(5)29(38)15-26(25)33-16-28(37)34-22-7-9-23(36)10-8-22/h6,11-15,17,22-23,33,36,39H,7-10,16H2,1-5H3,(H,34,37)/t22-,23-

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InChIKey

InChI 1.06AYFFWGHTVVFMSI-YHBQERECSA-N

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PDB entries

Showing all 2 items

PDB-8wy7:
Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor 22

PDB-8wyg:
Crystal Structure of the second bromodomain of human BRD2 in complex with the inhibitor 22

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