L-(cis)-diltiazem   

GtoPdb Ligand ID: 2349

Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 0
Rotatable bonds 7
Topological polar surface area 84.38
Molecular weight 414.16
XLogP 2.84
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES COc1ccc(cc1)C1Sc2ccccc2N(C(=O)C1OC(=O)C)CCN(C)C
Isomeric SMILES COc1ccc(cc1)[C@H]1Sc2ccccc2N(C(=O)[C@H]1OC(=O)C)CCN(C)C
InChI InChI=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
InChI Key HSUGRBWQSSZJOP-LEWJYISDSA-N
Classification
Compound class Synthetic organic
IUPAC Name
[(2R,3R)-5-(2-dimethylaminoethyl)-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate
Database Links
ChEBI CHEBI:82813
ChEMBL Ligand CHEMBL1397935
GtoPdb PubChem SID 135650511
PubChem CID 198107
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