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- ChemComp-Q43: ~{N}-[5-[4-[[4-[2-[[(2~{S})-3,3-dimethyl-1-[(2~{S},4~{R})-2-[[4-(... -

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Basic information

EntryDatabase: PDB chemical components / ID: Q43
NameName: ~{N}-[5-[4-[[4-[2-[[(2~{S})-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]-2-oxidanylidene- ...Name: ~{N}-[5-[4-[[4-[2-[[(2~{S})-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]-2-oxidanylidene-ethyl]phenyl]methylcarbamoyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxidanyl-4-(trifluoromethyl)pyridine-3-carboxamide

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Chemical information

Composition
Formula: C56H60F3N9O7S / Number of atoms: 136 / Formula weight: 1060.192 / Formal charge: 0
Others

8bb5

Type: non-polymer / PDB classification: HETAIN / Three letter code: Q43 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8BB5
History
Create componentOct 13, 2022
Modify aromatic flagOct 21, 2022
Initial releaseNov 9, 2022
External linksUniChem / ChemSpider / ChEMBL / 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)NCc5ccc(CC(=O)N[CH](C(=O)N6C[CH](O)C[CH]6C(=O)NCc7ccc(cc7)c8scnc8C)C(C)(C)C)cc5
OpenEye OEToolkits 3.1.0.0Cc1c(scn1)c2ccc(cc2)CNC(=O)C3CC(CN3C(=O)C(C(C)(C)C)NC(=O)Cc4ccc(cc4)CNC(=O)c5ccc(cc5)c6ccc(c(c6)NC(=O)c7cnc(cc7C(F)(F)F)O)N8CCN(CC8)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)NCc5ccc(CC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)NCc7ccc(cc7)c8scnc8C)C(C)(C)C)cc5
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)Cc4ccc(cc4)CNC(=O)c5ccc(cc5)c6ccc(c(c6)NC(=O)c7cnc(cc7C(F)(F)F)O)N8CCN(CC8)C)O

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InChI

InChI 1.06InChI=1S/C56H60F3N9O7S/c1-33-49(76-32-63-33)38-12-10-36(11-13-38)29-62-53(74)46-26-41(69)31-68(46)54(75)50(55(2,3)4)65-48(71)24-34-6-8-35(9-7-34)28-61-51(72)39-16-14-37(15-17-39)40-18-19-45(67-22-20-66(5)21-23-67)44(25-40)64-52(73)42-30-60-47(70)27-43(42)56(57,58)59/h6-19,25,27,30,32,41,46,50,69H,20-24,26,28-29,31H2,1-5H3,(H,60,70)(H,61,72)(H,62,74)(H,64,73)(H,65,71)/t41-,46+,50-/m1/s1

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InChIKey

InChI 1.06PJYZWCPLYVFKHH-PNWJTEEHSA-N

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PDB entries

Showing all 1 items

PDB-8bb5:
Structure of human WDR5 and pVHL:ElonginC:ElonginB bound to PROTAC with Aryl linker

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