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SummaryGeometryRelated PDB entries

DOY

Summary
Name:[(2S)-4-oxo-2-phenyl-3,4-dihydro-1,5-benzothiazepin-5(2H)-yl]acetic acid
Formula:C17 H15 N O3 S
Formal charge:0
Formula weight:313.371 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01[(2S)-4-oxo-2-phenyl-3,4-dihydro-1,5-benzothiazepin-5(2H)-yl]acetic acid
OpenEye OEToolkits1.7.02-[(2S)-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl]ethanoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(O)CN2c3c(SC(c1ccccc1)CC2=O)cccc3
SMILES_CANONICALCACTVS3.370OC(=O)CN1C(=O)C[C@H](Sc2ccccc12)c3ccccc3
SMILESCACTVS3.370OC(=O)CN1C(=O)C[CH](Sc2ccccc12)c3ccccc3
SMILES_CANONICALOpenEye OEToolkits1.7.0c1ccc(cc1)[C@@H]2CC(=O)N(c3ccccc3S2)CC(=O)O
SMILESOpenEye OEToolkits1.7.0c1ccc(cc1)C2CC(=O)N(c3ccccc3S2)CC(=O)O
InChIInChI1.03InChI=1S/C17H15NO3S/c19-16-10-15(12-6-2-1-3-7-12)22-14-9-5-4-8-13(14)18(16)11-17(20)21/h1-9,15H,10-11H2,(H,20,21)/t15-/m0/s1
InChIKeyInChI1.03FGIBWKPQWXRUBP-HNNXBMFYSA-N

221716

PDB entries from 2024-06-26

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