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- ChemComp-R1H: tariquidar -

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Basic information

EntryDatabase: PDB chemical components / ID: R1H
NameName: tariquidar
Synonyms: ~{N}-[2-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1~{H}-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]-4,5-dimethoxy-phenyl]quinoline-3-carboxamide

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Chemical information

Composition
Formula: C38H38N4O6 / Number of atoms: 86 / Formula weight: 646.732 / Formal charge: 0
Others

7a6e

Type: non-polymer / PDB classification: HETAIN / Three letter code: R1H / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7A6E
History
Create componentAug 25, 2020
Initial releaseOct 14, 2020
Modify synonymsMar 13, 2021
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 3.385COc1cc2CCN(CCc3ccc(NC(=O)c4cc(OC)c(OC)cc4NC(=O)c5cnc6ccccc6c5)cc3)Cc2cc1OC
OpenEye OEToolkits 2.0.7COc1cc2c(cc1OC)CN(CC2)CCc3ccc(cc3)NC(=O)c4cc(c(cc4NC(=O)c5cc6ccccc6nc5)OC)OC

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SMILES CANONICAL

CACTVS 3.385COc1cc2CCN(CCc3ccc(NC(=O)c4cc(OC)c(OC)cc4NC(=O)c5cnc6ccccc6c5)cc3)Cc2cc1OC
OpenEye OEToolkits 2.0.7COc1cc2c(cc1OC)CN(CC2)CCc3ccc(cc3)NC(=O)c4cc(c(cc4NC(=O)c5cc6ccccc6nc5)OC)OC

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InChI

InChI 1.03InChI=1S/C38H38N4O6/c1-45-33-18-25-14-16-42(23-28(25)19-34(33)46-2)15-13-24-9-11-29(12-10-24)40-38(44)30-20-35(47-3)36(48-4)21-32(30)41-37(43)27-17-26-7-5-6-8-31(26)39-22-27/h5-12,17-22H,13-16,23H2,1-4H3,(H,40,44)(H,41,43)

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InChIKey

InChI 1.03LGGHDPFKSSRQNS-UHFFFAOYSA-N

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PDB entries

Showing all 4 items

PDB-7a6e:
Nanodisc reconstituted human ABCB1 in complex with MRK16 Fab and tariquidar

PDB-7neq:
Structure of tariquidar-bound ABCG2

PDB-8bht:
ABCG2 turnover-1 state with tariquidar bound

PDB-8bi0:
ABCG2 turnover-2 state with tariquidar bound

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