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- ChemComp-I6H: Dexverapamil -

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Basic information

EntryDatabase: PDB chemical components / ID: I6H
NameName: Dexverapamil

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Chemical information

Composition
Formula: C27H38N2O4 / Number of atoms: 71 / Formula weight: 454.602 / Formal charge: 0
Others

7qkr

Type: non-polymer / PDB classification: HETAIN / Three letter code: I6H / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7QKR
History
Create componentFeb 15, 2022
Modify descriptorAug 22, 2022
Initial releaseOct 26, 2022
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 3.385COc1ccc(CCN(C)CCC[C](C#N)(C(C)C)c2ccc(OC)c(OC)c2)cc1OC
OpenEye OEToolkits 2.0.7CC(C)C(CCCN(C)CCc1ccc(c(c1)OC)OC)(C#N)c2ccc(c(c2)OC)OC

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SMILES CANONICAL

CACTVS 3.385COc1ccc(CCN(C)CCC[C@@](C#N)(C(C)C)c2ccc(OC)c(OC)c2)cc1OC
OpenEye OEToolkits 2.0.7CC(C)[C@@](CCCN(C)CCc1ccc(c(c1)OC)OC)(C#N)c2ccc(c(c2)OC)OC

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InChI

InChI 1.06InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3/t27-/m1/s1

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InChIKey

InChI 1.06SGTNSNPWRIOYBX-HHHXNRCGSA-N

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PDB entries

Showing all 4 items

PDB-7qkr:
Cryo-EM structure of ABC transporter STE6-2p from Pichia pastoris with Verapamil at 3.2 A resolution

PDB-8sa0:
CryoEM structure of P-Glycoprotein in occluded closed state under continuous turnover conditions with verapamil

PDB-8sa1:
CryoEM structure of P-Glycoprotein in inward facing 2 state under continuous turnover conditions with verapamil

PDB-8sb7:
CryoEM structure of P-Glycoprotein in inward facing 1 state under continuous turnover conditions with verapamil

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