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- ChemComp-Q4V: (4S,7aR,9aR,10S,11E,18R)-6'-chloro-10,18-dihydroxy-15-methyl-16-o... -

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Basic information

EntryDatabase: PDB chemical components / ID: Q4V
NameName: (4S,7aR,9aR,10S,11E,18R)-6'-chloro-10,18-dihydroxy-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] ...Name: (4S,7aR,9aR,10S,11E,18R)-6'-chloro-10,18-dihydroxy-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-carboxylic acid

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Chemical information

Composition
Formula: C33H39ClN2O6 / Number of atoms: 81 / Formula weight: 595.126 / Formal charge: 0
Others

6udt

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: Q4V / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6UDT
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 12.01C2CCc1c(ccc(c1)Cl)C23CN5c4c(OC3)ccc(c4)C(CC(N(CCC=CC(C6C(C5)CC6)O)C)=O)(C(O)=O)O
CACTVS 3.385CN1CCC=C[CH](O)[CH]2CC[CH]2CN3C[C]4(CCCc5cc(Cl)ccc45)COc6ccc(cc36)[C](O)(CC1=O)C(O)=O
OpenEye OEToolkits 2.0.7CN1CCC=CC(C2CCC2CN3CC4(CCCc5c4ccc(c5)Cl)COc6c3cc(cc6)C(CC1=O)(C(=O)O)O)O

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SMILES CANONICAL

CACTVS 3.385CN1CC/C=C/[C@H](O)[C@@H]2CC[C@H]2CN3C[C@@]4(CCCc5cc(Cl)ccc45)COc6ccc(cc36)[C@](O)(CC1=O)C(O)=O
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)O)O)O

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InChI

InChI 1.03InChI=1S/C33H39ClN2O6/c1-35-14-3-2-6-28(37)25-10-7-22(25)18-36-19-32(13-4-5-21-15-24(34)9-11-26(21)32)20-42-29-12-8-23(16-27(29)36)33(41,31(39)40)17-30(35)38/h2,6,8-9,11-12,15-16,22,25,28,37,41H,3-5,7,10,13-14,17-20H2,1H3,(H,39,40)/b6-2+/t22-,25+,28-,32-,33+/m0/s1

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InChIKey

InChI 1.03LHIKAJSPOXPDMX-FZJWRLMFSA-N

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PDB entries

Showing all 1 items

PDB-6udt:
X-ray co-crystal structure of compound 10 bound to human Mcl-1

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