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- ChemComp-Q3X: ~{N}-[5-[4-[2-[2-[2-[2-[3-[[3,3-dimethyl-1-[(2~{S},4~{R})-2-[[4-(... -

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Basic information

EntryDatabase: PDB chemical components / ID: Q3X
NameName: ~{N}-[5-[4-[2-[2-[2-[2-[3-[[3,3-dimethyl-1-[(2~{S},4~{R})-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-4-oxidanyl-pyrrolidin-1-yl]-1-oxidanylidene-butan-2-yl]amino]-3-oxidanylidene- ...Name: ~{N}-[5-[4-[2-[2-[2-[2-[3-[[3,3-dimethyl-1-[(2~{S},4~{R})-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-4-oxidanyl-pyrrolidin-1-yl]-1-oxidanylidene-butan-2-yl]amino]-3-oxidanylidene-propoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxidanylidene-4-(trifluoromethyl)-3~{H}-pyridine-3-carboxamide

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Chemical information

Composition
Formula: C58H72F3N9O11S / Number of atoms: 154 / Formula weight: 1160.306 / Formal charge: 0
Others

8bb3

Type: non-polymer / PDB classification: HETAIN / Three letter code: Q3X / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8BB3
History
Create componentOct 12, 2022
Modify aromatic flagOct 14, 2022
Initial releaseNov 9, 2022
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 3.385CN1CCN(CC1)c2ccc(cc2NC(=O)c3cnc(O)cc3C(F)(F)F)c4ccc(cc4)C(=O)NCCOCCOCCOCCOCCC(=O)N[CH](C(=O)N5C[CH](O)C[CH]5C(=O)NCc6ccc(cc6)c7scnc7C)C(C)(C)C
OpenEye OEToolkits 3.1.0.0Cc1c(scn1)c2ccc(cc2)CNC(=O)C3CC(CN3C(=O)C(C(C)(C)C)NC(=O)CCOCCOCCOCCOCCNC(=O)c4ccc(cc4)c5ccc(c(c5)NC(=O)c6cnc(cc6C(F)(F)F)O)N7CCN(CC7)C)O

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SMILES CANONICAL

CACTVS 3.385CN1CCN(CC1)c2ccc(cc2NC(=O)c3cnc(O)cc3C(F)(F)F)c4ccc(cc4)C(=O)NCCOCCOCCOCCOCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCc6ccc(cc6)c7scnc7C)C(C)(C)C
OpenEye OEToolkits 3.1.0.0Cc1c(scn1)c2ccc(cc2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)CCOCCOCCOCCOCCNC(=O)c4ccc(cc4)c5ccc(c(c5)NC(=O)c6cnc(cc6C(F)(F)F)O)N7CCN(CC7)C)O

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InChI

InChI 1.06InChI=1S/C58H72F3N9O11S/c1-37-51(82-36-65-37)40-8-6-38(7-9-40)33-64-55(76)48-31-43(71)35-70(48)56(77)52(57(2,3)4)67-49(72)16-22-78-24-26-80-28-29-81-27-25-79-23-17-62-53(74)41-12-10-39(11-13-41)42-14-15-47(69-20-18-68(5)19-21-69)46(30-42)66-54(75)44-34-63-50(73)32-45(44)58(59,60)61/h6-15,30,32,34,36,43,48,52,71H,16-29,31,33,35H2,1-5H3,(H,62,74)(H,63,73)(H,64,76)(H,66,75)(H,67,72)/t43-,48+,52-/m1/s1

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InChIKey

InChI 1.06MZOFELXFRDGDBN-GYPJNVOQSA-N

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PDB entries

Showing all 2 items

PDB-8bb2:
Structure of human WDR5 and pVHL:ElonginC:ElonginB bound to PROTAC with PEG linker (conformation #2)

PDB-8bb3:
Structure of human WDR5 and pVHL:ElonginC:ElonginB bound to PROTAC with PEG linker (conformation #1)

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