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- ChemComp-YLT: (1'S,3aS,5R,16R,17S,19E,21S,21aR)-6'-chloro-21-methoxy-16,17-dime... -

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Basic information

EntryDatabase: PDB chemical components / ID: YLT
NameName: (1'S,3aS,5R,16R,17S,19E,21S,21aR)-6'-chloro-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] ...Name: (1'S,3aS,5R,16R,17S,19E,21S,21aR)-6'-chloro-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: C33H41ClN2O6S / Number of atoms: 84 / Formula weight: 629.206 / Formal charge: 0
Others

8g3s

Type: non-polymer / PDB classification: HETAIN / Three letter code: YLT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8G3S
History
Create componentFeb 9, 2023
Initial releaseMay 17, 2023
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / SureChEMBL / 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=CCC(C)C(C)S(=O)(=O)NC(=O)c5cc4c(cc5)OC3)c2cc1
CACTVS 3.385CO[CH]1C=CC[CH](C)[CH](C)[S](=O)(=O)NC(=O)c2ccc3OC[C]4(CCCc5cc(Cl)ccc45)CN(C[CH]6CCO[CH]16)c3c2
OpenEye OEToolkits 2.0.7CC1CC=CC(C2C(CCO2)CN3CC4(CCCc5c4ccc(c5)Cl)COc6c3cc(cc6)C(=O)NS(=O)(=O)C1C)OC

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SMILES CANONICAL

CACTVS 3.385CO[C@H]1/C=C/C[C@H](C)[C@@H](C)[S](=O)(=O)NC(=O)c2ccc3OC[C@]4(CCCc5cc(Cl)ccc45)CN(C[C@@H]6CCO[C@@H]16)c3c2
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

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InChI

InChI 1.06InChI=1S/C33H41ClN2O6S/c1-21-6-4-8-30(40-3)31-25(13-15-41-31)18-36-19-33(14-5-7-23-16-26(34)10-11-27(23)33)20-42-29-12-9-24(17-28(29)36)32(37)35-43(38,39)22(21)2/h4,8-12,16-17,21-22,25,30-31H,5-7,13-15,18-20H2,1-3H3,(H,35,37)/b8-4+/t21-,22+,25-,30-,31+,33-/m0/s1

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InChIKey

InChI 1.06LLLAMCJZBPYZRV-WFEBTMLYSA-N

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PDB entries

Showing all 1 items

PDB-8g3s:
MBP-Mcl1 in complex with ligand 11

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