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- ChemComp-WUC: (15P)-17-chloro-33-fluoro-12-[(2-methoxyethoxy)methyl]-5,14,22-tr... -

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Basic information

EntryDatabase: PDB chemical components / ID: WUC
NameName: (15P)-17-chloro-33-fluoro-12-[(2-methoxyethoxy)methyl]-5,14,22-trimethyl-28-oxa-9-thia-5,6,13,14,22-pentaazaheptacyclo[27.7.1.1~4,7~.0~11,15~.0~16,21~.0~20,24~.0~30,35~]octatriaconta-1(36),4(38) ...Name: (15P)-17-chloro-33-fluoro-12-[(2-methoxyethoxy)methyl]-5,14,22-trimethyl-28-oxa-9-thia-5,6,13,14,22-pentaazaheptacyclo[27.7.1.1~4,7~.0~11,15~.0~16,21~.0~20,24~.0~30,35~]octatriaconta-1(36),4(38),6,11(15),12,16,18,20,23,29(37),30,32,34-tridecaene-23-carboxylic acid

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Chemical information

Composition
Formula: C39H41ClFN5O5S / Number of atoms: 93 / Formula weight: 746.29 / Formal charge: 0
Others

8svy

Type: non-polymer / PDB classification: HETAIN / Three letter code: WUC / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8SVY
History
Create componentMay 18, 2023
Initial releaseAug 9, 2023
External linksUniChem / ChemSpider / 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 12.01O=C(O)c1n(C)c2c3ccc(Cl)c2c2c(CSCc4nn(C)c(CCc5cc6cc(F)ccc6c(OCCCc31)c5)c4)c(COCCOC)nn2C
CACTVS 3.385COCCOCc1nn(C)c2c1CSCc3cc(CCc4cc(OCCCc5c6ccc(Cl)c2c6n(C)c5C(O)=O)c7ccc(F)cc7c4)n(C)n3
OpenEye OEToolkits 2.0.7Cn1c2cc(n1)CSCc3c(nn(c3-c4c(ccc5c4n(c(c5CCCOc6cc(cc7c6ccc(c7)F)CC2)C(=O)O)C)Cl)C)COCCOC

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SMILES CANONICAL

CACTVS 3.385COCCOCc1nn(C)c2c1CSCc3cc(CCc4cc(OCCCc5c6ccc(Cl)c2c6n(C)c5C(O)=O)c7ccc(F)cc7c4)n(C)n3
OpenEye OEToolkits 2.0.7Cn1c2cc(n1)CSCc3c(nn(c3-c4c(ccc5c4n(c(c5CCCOc6cc(cc7c6ccc(c7)F)CC2)C(=O)O)C)Cl)C)COCCOC

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InChI

InChI 1.06InChI=1S/C39H41ClFN5O5S/c1-44-36-30-11-12-32(40)35(36)37-31(33(43-46(37)3)20-50-15-14-49-4)22-52-21-26-19-27(45(2)42-26)9-7-23-16-24-18-25(41)8-10-28(24)34(17-23)51-13-5-6-29(30)38(44)39(47)48/h8,10-12,16-19H,5-7,9,13-15,20-22H2,1-4H3,(H,47,48)

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InChIKey

InChI 1.06QJXIDXIADATUOH-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-8svy:
MBP-Mcl1 in complex with ligand 10

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