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- ChemComp-YLK: (1'S,3aS,5R,16R,17S,19Z,21R,21aR)-6'-chloro-20-fluoro-21-methoxy-... -

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Basic information

EntryDatabase: PDB chemical components / ID: YLK
NameName: (1'S,3aS,5R,16R,17S,19Z,21R,21aR)-6'-chloro-20-fluoro-21-methoxy-16,17-dimethyl-2,3,3',3a,4',16,17,18,21,21a-decahydro-2'H,6H,8H-15lambda~6~-spiro[10,12-etheno-15lambda~6~-furo[3,2-i][1,4] ...Name: (1'S,3aS,5R,16R,17S,19Z,21R,21aR)-6'-chloro-20-fluoro-21-methoxy-16,17-dimethyl-2,3,3',3a,4',16,17,18,21,21a-decahydro-2'H,6H,8H-15lambda~6~-spiro[10,12-etheno-15lambda~6~-furo[3,2-i][1,4]oxazepino[3,4-f][1,2,7]thiadiazacyclohexadecine-7,1'-naphthalene]-13,15,15(4H,14H)-trione

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Chemical information

Composition
Formula: C33H40ClFN2O6S / Number of atoms: 84 / Formula weight: 647.197 / Formal charge: 0
Others

8g3t

Type: non-polymer / PDB classification: HETAIN / Three letter code: YLK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8G3T
History
Create componentFeb 9, 2023
Initial releaseMay 17, 2023
External linksUniChem / ChemSpider / 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 12.01Clc1cc2CCCC3(CN4CC5CCOC5C(OC)C(F)=CCC(C)C(C)S(=O)(=O)NC(=O)c5cc4c(cc5)OC3)c2cc1
CACTVS 3.385CO[CH]1[CH]2OCC[CH]2CN3C[C]4(CCCc5cc(Cl)ccc45)COc6ccc(cc36)C(=O)N[S](=O)(=O)[CH](C)[CH](C)CC=C1F
OpenEye OEToolkits 2.0.7CC1CC=C(C(C2C(CCO2)CN3CC4(CCCc5c4ccc(c5)Cl)COc6c3cc(cc6)C(=O)NS(=O)(=O)C1C)OC)F

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SMILES CANONICAL

CACTVS 3.385CO[C@@H]/1[C@@H]2OCC[C@H]2CN3C[C@@]4(CCCc5cc(Cl)ccc45)COc6ccc(cc36)C(=O)N[S](=O)(=O)[C@H](C)[C@@H](C)C\C=C/1F
OpenEye OEToolkits 2.0.7C[C@H]1C/C=C(/[C@@H]([C@H]2[C@@H](CCO2)CN3C[C@@]4(CCCc5c4ccc(c5)Cl)COc6c3cc(cc6)C(=O)NS(=O)(=O)[C@@H]1C)OC)\F

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InChI

InChI 1.06InChI=1S/C33H40ClFN2O6S/c1-20-6-10-27(35)31(41-3)30-24(12-14-42-30)17-37-18-33(13-4-5-22-15-25(34)8-9-26(22)33)19-43-29-11-7-23(16-28(29)37)32(38)36-44(39,40)21(20)2/h7-11,15-16,20-21,24,30-31H,4-6,12-14,17-19H2,1-3H3,(H,36,38)/b27-10-/t20-,21+,24-,30+,31-,33-/m0/s1

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InChIKey

InChI 1.06ILSUSGXGXIBNOR-FBRKDVJZSA-N

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PDB entries

Showing all 1 items

PDB-8g3t:
MBP-Mcl1 in complex with ligand 12

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