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- ChemComp-Q4S: (4S,7aR,9aR,10S,11E,18R)-6'-chloro-N-(dimethylsulfamoyl)-18-hydro... -

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Basic information

EntryDatabase: PDB chemical components / ID: Q4S
NameName: (4S,7aR,9aR,10S,11E,18R)-6'-chloro-N-(dimethylsulfamoyl)-18-hydroxy-10-methoxy-15-methyl-16-oxo-3',4',7,7a,8,9,9a,10,13,14,15,16,17,18-tetradecahydro-2'H,3H,5H-spiro[1,19-(ethanediylidene) ...Name: (4S,7aR,9aR,10S,11E,18R)-6'-chloro-N-(dimethylsulfamoyl)-18-hydroxy-10-methoxy-15-methyl-16-oxo-3',4',7,7a,8,9,9a,10,13,14,15,16,17,18-tetradecahydro-2'H,3H,5H-spiro[1,19-(ethanediylidene)cyclobuta[n][1,4]oxazepino[4,3-a][1,8]diazacyclohexadecine-4,1'-naphthalene]-18-carboxamide

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Chemical information

Composition
Formula: C36H47ClN4O7S / Number of atoms: 96 / Formula weight: 715.299 / Formal charge: 0
Others

6udi

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: Q4S / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6UDI
History
Create componentSep 23, 2019
Initial releaseDec 4, 2019
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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

ACDLabs 12.01C1C3(c2c(CC1)cc(cc2)Cl)CN5c4c(OC3)ccc(c4)C(CC(N(CCC=CC(C6C(C5)CC6)OC)C)=O)(C(NS(=O)(N(C)C)=O)=O)O
CACTVS 3.385CO[CH]1C=CCCN(C)C(=O)C[C](O)(C(=O)N[S](=O)(=O)N(C)C)c2ccc3OC[C]4(CCCc5cc(Cl)ccc45)CN(C[CH]6CC[CH]16)c3c2
OpenEye OEToolkits 2.0.7CN1CCC=CC(C2CCC2CN3CC4(CCCc5c4ccc(c5)Cl)COc6c3cc(cc6)C(CC1=O)(C(=O)NS(=O)(=O)N(C)C)O)OC

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SMILES CANONICAL

CACTVS 3.385CO[C@H]1\C=C\CCN(C)C(=O)C[C@](O)(C(=O)N[S](=O)(=O)N(C)C)c2ccc3OC[C@]4(CCCc5cc(Cl)ccc45)CN(C[C@@H]6CC[C@@H]16)c3c2
OpenEye OEToolkits 2.0.7CN1CC/C=C/[C@@H]([C@@H]2CC[C@H]2CN3C[C@@]4(CCCc5c4ccc(c5)Cl)COc6c3cc(cc6)[C@](CC1=O)(C(=O)NS(=O)(=O)N(C)C)O)OC

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InChI

InChI 1.03InChI=1S/C36H47ClN4O7S/c1-39(2)49(45,46)38-34(43)36(44)20-33(42)40(3)17-6-5-9-31(47-4)28-13-10-25(28)21-41-22-35(23-48-32-15-11-26(36)19-30(32)41)16-7-8-24-18-27(37)12-14-29(24)35/h5,9,11-12,14-15,18-19,25,28,31,44H,6-8,10,13,16-17,20-23H2,1-4H3,(H,38,43)/b9-5+/t25-,28+,31-,35-,36+/m0/s1

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InChIKey

InChI 1.03ODNXKGMGHYJKEY-FZXJUDQJSA-N

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PDB entries

Showing all 1 items

PDB-6udi:
X-ray co-crystal structure of compound 20 with Mcl-1

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