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- ChemComp-U79: methyl 2-[(9~{S})-7-[4-[4-[[4-[(3-cyano-4-methyl-1~{H}-indol-7-yl... -

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Basic information

EntryDatabase: PDB chemical components / ID: U79
NameName: methyl 2-[(9~{S})-7-[4-[4-[[4-[(3-cyano-4-methyl-1~{H}-indol-7-yl)sulfamoyl]phenyl]methylcarbamoyl]phenyl]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6) ...Name: methyl 2-[(9~{S})-7-[4-[4-[[4-[(3-cyano-4-methyl-1~{H}-indol-7-yl)sulfamoyl]phenyl]methylcarbamoyl]phenyl]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]ethanoate

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Chemical information

Composition
Formula: C44H38N8O5S2 / Number of atoms: 97 / Formula weight: 822.953 / Formal charge: 0
Others

8cc8
PDB Unreleased entry

Type: non-polymer / PDB classification: HETAIN / Three letter code: U79 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8CC8
History
Create componentJan 27, 2023
Modify aromatic flagFeb 2, 2023
Initial releaseMay 17, 2023
External linksUniChem / ChemSpider / PubChem / 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 3.385COC(=O)C[CH]1N=C(c2ccc(cc2)c3ccc(cc3)C(=O)NCc4ccc(cc4)[S](=O)(=O)Nc5ccc(C)c6c5[nH]cc6C#N)c7c(C)c(C)sc7n8c(C)nnc18
OpenEye OEToolkits 2.0.7Cc1ccc(c2c1c(c[nH]2)C#N)NS(=O)(=O)c3ccc(cc3)CNC(=O)c4ccc(cc4)c5ccc(cc5)C6=NC(c7nnc(n7-c8c6c(c(s8)C)C)C)CC(=O)OC

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SMILES CANONICAL

CACTVS 3.385COC(=O)C[C@@H]1N=C(c2ccc(cc2)c3ccc(cc3)C(=O)NCc4ccc(cc4)[S](=O)(=O)Nc5ccc(C)c6c5[nH]cc6C#N)c7c(C)c(C)sc7n8c(C)nnc18
OpenEye OEToolkits 2.0.7Cc1ccc(c2c1c(c[nH]2)C#N)NS(=O)(=O)c3ccc(cc3)CNC(=O)c4ccc(cc4)c5ccc(cc5)C6=N[C@H](c7nnc(n7-c8c6c(c(s8)C)C)C)CC(=O)OC

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InChI

InChI 1.06InChI=1S/C44H38N8O5S2/c1-24-6-19-35(41-38(24)33(21-45)23-46-41)51-59(55,56)34-17-7-28(8-18-34)22-47-43(54)32-15-11-30(12-16-32)29-9-13-31(14-10-29)40-39-25(2)26(3)58-44(39)52-27(4)49-50-42(52)36(48-40)20-37(53)57-5/h6-19,23,36,46,51H,20,22H2,1-5H3,(H,47,54)/t36-/m0/s1

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InChIKey

InChI 1.06HHSZFSOLNUHGMP-BHVANESWSA-N

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PDB entries

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PDB-8ov6:
Ternary structure of intramolecular bivalent glue degrader IBG1 bound to BRD4 and DCAF16:DDB1deltaBPB

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