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- ChemComp-D6C: [(2~{S},3~{R})-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-o... -

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Basic information

EntryDatabase: PDB chemical components / ID: D6C
NameName: [(2~{S},3~{R})-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxidanylidene-2,3-dihydro-1,5-benzothiazepin-3-yl] ethanoate

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Chemical information

Composition
Formula: C22H26N2O4S / Number of atoms: 55 / Formula weight: 414.518 / Formal charge: 0
Others

6ke5

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: D6C / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6KE5
History
Create componentJul 8, 2019
Initial releaseOct 23, 2019
External linksUniChem / ChemSpider / Nikkaji / PubChem / ZINC / 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(cc1)[CH]2Sc3ccccc3N(CCN(C)C)C(=O)[CH]2OC(C)=O
OpenEye OEToolkits 2.0.7CC(=O)OC1C(Sc2ccccc2N(C1=O)CCN(C)C)c3ccc(cc3)OC

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SMILES CANONICAL

CACTVS 3.385COc1ccc(cc1)[C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@H]2OC(C)=O
OpenEye OEToolkits 2.0.7CC(=O)O[C@H]1[C@@H](Sc2ccccc2N(C1=O)CCN(C)C)c3ccc(cc3)OC

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InChI

InChI 1.03InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3/t20-,21-/m0/s1

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InChIKey

InChI 1.03HSUGRBWQSSZJOP-SFTDATJTSA-N

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PDB entries

Showing all 2 items

PDB-6ke5:
Structure of CavAb in complex with Diltiazem and Amlodipine

PDB-6keb:
Structure basis for Diltiazem block of a voltage-gated calcium channel

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