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- ChemComp-WME: (7R,16R)-19,23-dichloro-10-{[2-(4-{[(2R)-1,4-dioxan-2-yl]methoxy}... -

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Basic information

EntryDatabase: PDB chemical components / ID: WME
NameName: (7R,16R)-19,23-dichloro-10-{[2-(4-{[(2R)-1,4-dioxan-2-yl]methoxy}phenyl)pyrimidin-4-yl]methoxy}-1-(4-fluorophenyl)-20,22-dimethyl-16-[(4-methylpiperazin-1-yl)methyl]-7,8,15,16-tetrahydro-18,21- ...Name: (7R,16R)-19,23-dichloro-10-{[2-(4-{[(2R)-1,4-dioxan-2-yl]methoxy}phenyl)pyrimidin-4-yl]methoxy}-1-(4-fluorophenyl)-20,22-dimethyl-16-[(4-methylpiperazin-1-yl)methyl]-7,8,15,16-tetrahydro-18,21-etheno-13,9-(metheno)-6,14,17-trioxa-2-thia-3,5-diazacyclononadeca[1,2,3-cd]indene-7-carboxylic acid

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Chemical information

Composition
Formula: C53H51Cl2FN6O9S / Number of atoms: 123 / Formula weight: 1037.976 / Formal charge: 0
Others

8el1

Type: non-polymer / PDB classification: HETAIN / Three letter code: WME / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8EL1
History
Create componentSep 29, 2022
Initial releaseOct 25, 2023
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 12.01CN1CCN(CC1)CC1Oc2c(Cl)c(C)c(c3c4c(ncnc4sc3c3ccc(F)cc3)OC(Cc3cc(OC1)ccc3OCc1ccnc(n1)c1ccc(OCC3COCCO3)cc1)C(=O)O)c(C)c2Cl
CACTVS 3.385CN1CCN(CC1)C[CH]2COc3ccc(OCc4ccnc(n4)c5ccc(OC[CH]6COCCO6)cc5)c(C[CH](Oc7ncnc8sc(c9ccc(F)cc9)c(c%10c(C)c(Cl)c(O2)c(Cl)c%10C)c78)C(O)=O)c3
OpenEye OEToolkits 2.0.7Cc1c-2c(c(c(c1Cl)OC(COc3ccc(c(c3)CC(Oc4c5c2c(sc5ncn4)c6ccc(cc6)F)C(=O)O)OCc7ccnc(n7)c8ccc(cc8)OCC9COCCO9)CN1CCN(CC1)C)Cl)C

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SMILES CANONICAL

CACTVS 3.385CN1CCN(CC1)C[C@@H]2COc3ccc(OCc4ccnc(n4)c5ccc(OC[C@H]6COCCO6)cc5)c(C[C@@H](Oc7ncnc8sc(c9ccc(F)cc9)c(c%10c(C)c(Cl)c(O2)c(Cl)c%10C)c78)C(O)=O)c3
OpenEye OEToolkits 2.0.7Cc1c-2c(c(c(c1Cl)O[C@@H](COc3ccc(c(c3)C[C@@H](Oc4c5c2c(sc5ncn4)c6ccc(cc6)F)C(=O)O)OCc7ccnc(n7)c8ccc(cc8)OC[C@H]9COCCO9)CN1CCN(CC1)C)Cl)C

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InChI

InChI 1.06InChI=1S/C53H51Cl2FN6O9S/c1-30-43-31(2)47(55)48(46(30)54)70-39(24-62-18-16-61(3)17-19-62)27-68-38-12-13-41(69-25-36-14-15-57-50(60-36)33-6-10-37(11-7-33)67-28-40-26-65-20-21-66-40)34(22-38)23-42(53(63)64)71-51-45-44(43)49(72-52(45)59-29-58-51)32-4-8-35(56)9-5-32/h4-15,22,29,39-40,42H,16-21,23-28H2,1-3H3,(H,63,64)/t39-,40-,42-/m1/s1

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InChIKey

InChI 1.06BOMNURVTAHAEBQ-KWIIHVIGSA-N

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PDB entries

Showing all 1 items

PDB-8el1:
Structure of MBP-Mcl-1 in complex with ABBV-467

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