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- ChemComp-KVR: 4-[(7-methoxy-2,3-dihydro-1,4-benzothiazepin-4(5H)-yl)methyl]benz... -

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Basic information

EntryDatabase: PDB chemical components / ID: KVR
NameName: 4-[(7-methoxy-2,3-dihydro-1,4-benzothiazepin-4(5H)-yl)methyl]benzoic acid

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Chemical information

Composition
Formula: C18H19NO3S / Number of atoms: 42 / Formula weight: 329.413 / Formal charge: 0
Others

7tzc

Type: non-polymer / PDB classification: HETAIN / Three letter code: KVR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7TZC
History
Create componentFeb 16, 2022
Initial releaseMay 18, 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

ACDLabs 12.01O=C(O)c1ccc(cc1)CN1Cc2cc(ccc2SCC1)OC
CACTVS 3.385COc1ccc2SCCN(Cc3ccc(cc3)C(O)=O)Cc2c1
OpenEye OEToolkits 2.0.7COc1ccc2c(c1)CN(CCS2)Cc3ccc(cc3)C(=O)O

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SMILES CANONICAL

CACTVS 3.385COc1ccc2SCCN(Cc3ccc(cc3)C(O)=O)Cc2c1
OpenEye OEToolkits 2.0.7COc1ccc2c(c1)CN(CCS2)Cc3ccc(cc3)C(=O)O

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InChI

InChI 1.03InChI=1S/C18H19NO3S/c1-22-16-6-7-17-15(10-16)12-19(8-9-23-17)11-13-2-4-14(5-3-13)18(20)21/h2-7,10H,8-9,11-12H2,1H3,(H,20,21)

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InChIKey

InChI 1.03JIGDAUOKKYKRKO-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-[(7-methoxy-2,3-dihydro-1,4-benzothiazepin-4(5H)-yl)methyl]benzoic acid
OpenEye OEToolkits 2.0.74-[(7-methoxy-3,5-dihydro-2~{H}-1,4-benzothiazepin-4-yl)methyl]benzoic acid

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PDB entries

Showing all 6 items

PDB-7tzc:
A drug and ATP binding site in type 1 ryanodine receptor

PDB-7ua1:
Structure of PKA phosphorylated human RyR2-R2474S in the closed state in the presence of ARM210

PDB-8uq3:
Structure of human RyR2-S2808D in the closed state in the presence of ARM210

PDB-8uxe:
Structure of PKA phosphorylated human RyR2-R420Q in the closed state in the presence of ARM210

PDB-8uxg:
Structure of PKA phosphorylated human RyR2-R420W in the closed state in the presence of ARM210

PDB-9e17:
Structure of RyR1 in the primed state in the presence of caffeine (reprocessed/reanalyzed from EMPIAR-10997, 7TZC, EMD-26205)

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