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- ChemComp-YKX: N-[(1'S,3aS,5R,15S,17S,19Z,21R,21aR)-6'-chloro-20-fluoro-21-metho... -

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Basic information

EntryDatabase: PDB chemical components / ID: YKX
NameName: N-[(1'S,3aS,5R,15S,17S,19Z,21R,21aR)-6'-chloro-20-fluoro-21-methoxy-17-methyl-13,15-dioxo-2,3,3',3a,4,4',13,16,17,18,21,21a-dodecahydro-2'H,6H,8H-15lambda~6~-spiro[10,12-(ethanediylidene)- ...Name: N-[(1'S,3aS,5R,15S,17S,19Z,21R,21aR)-6'-chloro-20-fluoro-21-methoxy-17-methyl-13,15-dioxo-2,3,3',3a,4,4',13,16,17,18,21,21a-dodecahydro-2'H,6H,8H-15lambda~6~-spiro[10,12-(ethanediylidene)-15lambda~6~-furo[3,2-i][1,4]oxazepino[3,4-f][1,2,7]thiadiazacyclohexadecine-7,1'-naphthalen]-15-yl]-3-methoxy-1-methyl-1H-pyrazole-4-carboxamide

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Chemical information

Composition
Formula: C38H45ClFN5O7S / Number of atoms: 98 / Formula weight: 770.31 / Formal charge: 0
Others

8g3w

Type: non-polymer / PDB classification: HETAIN / Three letter code: YKX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8G3W
History
Create componentFeb 9, 2023
Initial releaseMay 17, 2023
External linksUniChem / ChemSpider / ChEMBL / 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 12.01Cn1cc(c(OC)n1)C(=O)NS1(=O)=NC(=O)c2cc3N(CC4(CCCc5cc(Cl)ccc54)COc3cc2)CC2CCOC2C(OC)C(F)=CCC(C)C1
CACTVS 3.385CO[CH]1[CH]2OCC[CH]2CN3C[C]4(CCCc5cc(Cl)ccc45)COc6ccc(cc36)C(=O)N=[S](=O)(C[CH](C)CC=C1F)NC(=O)c7cn(C)nc7OC
OpenEye OEToolkits 2.0.7CC1CC=C(C(C2C(CCO2)CN3CC4(CCCc5c4ccc(c5)Cl)COc6c3cc(cc6)C(=O)N=S(=O)(C1)NC(=O)c7cn(nc7OC)C)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)(C[C@@H](C)C/C=C\1F)NC(=O)c7cn(C)nc7OC
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)N=S(=O)(C1)NC(=O)c7cn(nc7OC)C)OC)\F

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InChI

InChI 1.06InChI=1S/C38H45ClFN5O7S/c1-23-7-11-30(40)34(49-3)33-26(13-15-51-33)18-45-21-38(14-5-6-24-16-27(39)9-10-29(24)38)22-52-32-12-8-25(17-31(32)45)35(46)42-53(48,20-23)43-36(47)28-19-44(2)41-37(28)50-4/h8-12,16-17,19,23,26,33-34H,5-7,13-15,18,20-22H2,1-4H3,(H,42,43,46,47,48)/b30-11-/t23-,26-,33+,34-,38-,53-/m0/s1

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InChIKey

InChI 1.06VFFBTCWSTVFCJE-ORYOOTSUSA-N

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PDB entries

Showing all 1 items

PDB-8g3w:
MBP-Mcl1 in complex with ligand 28

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