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- ChemComp-ZQU: Zosuquidar -

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Basic information

EntryDatabase: PDB chemical components / ID: ZQU
NameName: Zosuquidar

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Chemical information

Composition
Formula: C32H31F2N3O2 / Number of atoms: 70 / Formula weight: 527.604 / Formal charge: 0
Others

6fn1

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: ZQU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6FN1
History
Create componentFeb 5, 2018
Initial releaseFeb 21, 2018
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

CACTVS 3.385O[CH](COc1cccc2ncccc12)CN3CCN(CC3)C4c5ccccc5[CH]6[CH](c7ccccc47)C6(F)F
OpenEye OEToolkits 2.0.6c1ccc2c(c1)C(c3ccccc3C4C2C4(F)F)N5CCN(CC5)CC(COc6cccc7c6cccn7)O

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SMILES CANONICAL

CACTVS 3.385O[C@@H](COc1cccc2ncccc12)CN3CCN(CC3)C4c5ccccc5[C@@H]6[C@H](c7ccccc47)C6(F)F
OpenEye OEToolkits 2.0.6c1ccc2c(c1)[C@@H]3[C@@H](C3(F)F)c4ccccc4C2N5CCN(CC5)C[C@H](COc6cccc7c6cccn7)O

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InChI

InChI 1.03InChI=1S/C32H31F2N3O2/c33-32(34)29-22-7-1-3-9-24(22)31(25-10-4-2-8-23(25)30(29)32)37-17-15-36(16-18-37)19-21(38)20-39-28-13-5-12-27-26(28)11-6-14-35-27/h1-14,21,29-31,38H,15-20H2/t21-,29-,30+,31-/m1/s1

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InChIKey

InChI 1.03IHOVFYSQUDPMCN-DBEBIPAYSA-N

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PDB entries

Showing all 4 items

PDB-6fn1:
Zosuquidar and UIC2 Fab complex of human-mouse chimeric ABCB1 (ABCB1HM)

PDB-6qee:
Nanodisc reconstituted Human-mouse chimeric ABCB1 (ABCB1HM)-EQ mutant in complex with UIC2 Fab and Zosuquidar.

PDB-7a6f:
Nanodisc reconstituted human ABCB1 in complex with MRK16 Fab and zosuquidar

PDB-9ctc:
SapNP reconstituted Human ABCB1 in complex with Zosuquidar and ATP/Mg

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