D4S

(6R)-6-(3-aminophenyl)-3-[(2-chlorophenyl)sulfanyl]-4-hydroxy-6-(thiophen-3-yl)-5,6-dihydro-2H-pyran-2-one

Created:	2017-10-17
Last modified:	2018-10-24

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2 entries where D4S is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	44
Chiral Atom Count	1
Bond Count	47
Aromatic Bond Count	17

2D diagram of D4S

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Chemical Component Summary
Name	(6R)-6-(3-aminophenyl)-3-[(2-chlorophenyl)sulfanyl]-4-hydroxy-6-(thiophen-3-yl)-5,6-dihydro-2H-pyran-2-one
Systematic Name (OpenEye OEToolkits)	(2~{R})-2-(3-aminophenyl)-5-(2-chlorophenyl)sulfanyl-4-oxidanyl-2-thiophen-3-yl-3~{H}-pyran-6-one
Formula	C₂₁ H₁₆ Cl N O₃ S₂
Molecular Weight	429.94
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c4ccc(SC=2C(OC(c1cccc(c1)N)(CC=2O)c3cscc3)=O)c(c4)Cl
SMILES	CACTVS	3.385	Nc1cccc(c1)[C]2(CC(=C(Sc3ccccc3Cl)C(=O)O2)O)c4cscc4
SMILES	OpenEye OEToolkits	2.0.6	c1ccc(c(c1)SC2=C(CC(OC2=O)(c3cccc(c3)N)c4ccsc4)O)Cl
Canonical SMILES	CACTVS	3.385	Nc1cccc(c1)[C@]2(CC(=C(Sc3ccccc3Cl)C(=O)O2)O)c4cscc4
Canonical SMILES	OpenEye OEToolkits	2.0.6	c1ccc(c(c1)SC2=C(C[C@@](OC2=O)(c3cccc(c3)N)c4ccsc4)O)Cl
InChI	InChI	1.03	InChI=1S/C21H16ClNO3S2/c22-16-6-1-2-7-18(16)28-19-17(24)11-21(26-20(19)25,14-8-9-27-12-14)13-4-3-5-15(23)10-13/h1-10,12,24H,11,23H2/t21-/m1/s1
InChIKey	InChI	1.03	UHNGEDKMVUGEAD-OAQYLSRUSA-N

Related Resource References

Resource Name	Reference
PubChem	134821708

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.