DOY

[(2S)-4-oxo-2-phenyl-3,4-dihydro-1,5-benzothiazepin-5(2H)-yl]acetic acid

Created:	2010-10-09
Last modified:	2011-06-04

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Chemical Details
Formal Charge	0
Atom Count	37
Chiral Atom Count	1
Bond Count	39
Aromatic Bond Count	12

2D diagram of DOY

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Chemical Component Summary
Name	[(2S)-4-oxo-2-phenyl-3,4-dihydro-1,5-benzothiazepin-5(2H)-yl]acetic acid
Systematic Name (OpenEye OEToolkits)	2-[(2S)-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl]ethanoic acid
Formula	C₁₇ H₁₅ N O₃ S
Molecular Weight	313.371
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)CN2c3c(SC(c1ccccc1)CC2=O)cccc3
SMILES	CACTVS	3.370	OC(=O)CN1C(=O)C[CH](Sc2ccccc12)c3ccccc3
SMILES	OpenEye OEToolkits	1.7.0	c1ccc(cc1)C2CC(=O)N(c3ccccc3S2)CC(=O)O
Canonical SMILES	CACTVS	3.370	OC(=O)CN1C(=O)C[C@H](Sc2ccccc12)c3ccccc3
Canonical SMILES	OpenEye OEToolkits	1.7.0	c1ccc(cc1)[C@@H]2CC(=O)N(c3ccccc3S2)CC(=O)O
InChI	InChI	1.03	InChI=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
InChIKey	InChI	1.03	FGIBWKPQWXRUBP-HNNXBMFYSA-N

Related Resource References

Resource Name	Reference
PubChem	25273095

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