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- ChemComp-SYF: (2~{S},4~{R})-1-[(2~{S})-2-[3-[2-[2-[2-(acetamidomethyl)-4-(6,7-d... -

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Basic information

EntryDatabase: PDB chemical components / ID: SYF
NameName: (2~{S},4~{R})-1-[(2~{S})-2-[3-[2-[2-[2-(acetamidomethyl)-4-(6,7-dihydro-5~{H}-pyrrolo[1,2-a]imidazol-2-yl)phenoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethyl-butanoyl]-~{N}-[[4-(4-methyl-1,3- ...Name: (2~{S},4~{R})-1-[(2~{S})-2-[3-[2-[2-[2-(acetamidomethyl)-4-(6,7-dihydro-5~{H}-pyrrolo[1,2-a]imidazol-2-yl)phenoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethyl-butanoyl]-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide

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Chemical information

Composition
Formula: C44H57N7O8S / Number of atoms: 117 / Formula weight: 844.03 / Formal charge: 0
Others

8c13

Type: non-polymer / PDB classification: HETAIN / Three letter code: SYF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8C13
History
Create componentDec 20, 2022
Initial releaseDec 28, 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 3.385CC(=O)NCc1cc(ccc1OCCOCCOCCC(=O)N[CH](C(=O)N2C[CH](O)C[CH]2C(=O)NCc3ccc(cc3)c4scnc4C)C(C)(C)C)c5cn6CCCc6n5
OpenEye OEToolkits 2.0.7Cc1c(scn1)c2ccc(cc2)CNC(=O)C3CC(CN3C(=O)C(C(C)(C)C)NC(=O)CCOCCOCCOc4ccc(cc4CNC(=O)C)c5cn6c(n5)CCC6)O

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SMILES CANONICAL

CACTVS 3.385CC(=O)NCc1cc(ccc1OCCOCCOCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc3ccc(cc3)c4scnc4C)C(C)(C)C)c5cn6CCCc6n5
OpenEye OEToolkits 2.0.7Cc1c(scn1)c2ccc(cc2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)CCOCCOCCOc4ccc(cc4CNC(=O)C)c5cn6c(n5)CCC6)O

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InChI

InChI 1.06InChI=1S/C44H57N7O8S/c1-28-40(60-27-47-28)31-10-8-30(9-11-31)23-46-42(55)36-22-34(53)25-51(36)43(56)41(44(3,4)5)49-39(54)14-16-57-17-18-58-19-20-59-37-13-12-32(21-33(37)24-45-29(2)52)35-26-50-15-6-7-38(50)48-35/h8-13,21,26-27,34,36,41,53H,6-7,14-20,22-25H2,1-5H3,(H,45,52)(H,46,55)(H,49,54)/t34-,36+,41-/m1/s1

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InChIKey

InChI 1.06DZVPJUGTNDKRRC-ZAZQKZRESA-N

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PDB entries

Showing all 1 items

PDB-8c13:
Crystal structure of pVHL:ElonginC:ElonginB complex bound to PROTAC JW48

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