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- ChemComp-FX8: (2~{S},4~{R})-~{N}-[[2-[2-[2-[2-[4-[3-azanyl-6-(2-hydroxyphenyl)p... -

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Basic information

EntryDatabase: PDB chemical components / ID: FX8
NameName: (2~{S},4~{R})-~{N}-[[2-[2-[2-[2-[4-[3-azanyl-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2~{S})-2-[(1- ...Name: (2~{S},4~{R})-~{N}-[[2-[2-[2-[2-[4-[3-azanyl-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2~{S})-2-[(1-fluoranylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide

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Chemical information

Composition
Formula: C46H60FN9O8S / Number of atoms: 125 / Formula weight: 918.088 / Formal charge: 0
Others

6hay

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FX8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6HAY
History
Create componentAug 10, 2018
Initial releaseJun 12, 2019
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 3.385Cc1ncsc1c2ccc(CNC(=O)[CH]3C[CH](O)CN3C(=O)[CH](NC(=O)C4(F)CC4)C(C)(C)C)c(OCCOCCOCCN5CCN(CC5)c6cc(nnc6N)c7ccccc7O)c2
OpenEye OEToolkits 2.0.6Cc1c(scn1)c2ccc(c(c2)OCCOCCOCCN3CCN(CC3)c4cc(nnc4N)c5ccccc5O)CNC(=O)C6CC(CN6C(=O)C(C(C)(C)C)NC(=O)C7(CC7)F)O

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SMILES CANONICAL

CACTVS 3.385Cc1ncsc1c2ccc(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C4(F)CC4)C(C)(C)C)c(OCCOCCOCCN5CCN(CC5)c6cc(nnc6N)c7ccccc7O)c2
OpenEye OEToolkits 2.0.6Cc1c(scn1)c2ccc(c(c2)OCCOCCOCCN3CCN(CC3)c4cc(nnc4N)c5ccccc5O)CNC(=O)[C@@H]6C[C@H](CN6C(=O)[C@H](C(C)(C)C)NC(=O)C7(CC7)F)O

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InChI

InChI 1.03InChI=1S/C46H60FN9O8S/c1-29-39(65-28-50-29)30-9-10-31(26-49-42(59)36-24-32(57)27-56(36)43(60)40(45(2,3)4)51-44(61)46(47)11-12-46)38(23-30)64-22-21-63-20-19-62-18-17-54-13-15-55(16-14-54)35-25-34(52-53-41(35)48)33-7-5-6-8-37(33)58/h5-10,23,25,28,32,36,40,57-58H,11-22,24,26-27H2,1-4H3,(H2,48,53)(H,49,59)(H,51,61)/t32-,36+,40-/m1/s1

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InChIKey

InChI 1.03QCULBRPVCWJUKY-OUMVKTTMSA-N

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PDB entries

Showing all 1 items

PDB-6hay:
Crystal structure of PROTAC 1 in complex with the bromodomain of human SMARCA2 and pVHL:ElonginC:ElonginB

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