52B

(2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

Created:	2010-02-22
Last modified:	2011-06-04

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1 entries where 52B is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	24
Chiral Atom Count	1
Bond Count	25
Aromatic Bond Count	6

2D diagram of 52B

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Chemical Component Summary
Name	(2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
Systematic Name (OpenEye OEToolkits)	(2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
Formula	C₁₁ H₅ Cl₂ F₃ O₃
Molecular Weight	313.057
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.352	OC(=O)C1=Cc2cc(Cl)cc(Cl)c2O[CH]1C(F)(F)F
SMILES	OpenEye OEToolkits	1.7.0	c1c(cc(c2c1C=C(C(O2)C(F)(F)F)C(=O)O)Cl)Cl
Canonical SMILES	CACTVS	3.352	OC(=O)C1=Cc2cc(Cl)cc(Cl)c2O[C@@H]1C(F)(F)F
Canonical SMILES	OpenEye OEToolkits	1.7.0	c1c(cc(c2c1C=C([C@H](O2)C(F)(F)F)C(=O)O)Cl)Cl
InChI	InChI	1.03	InChI=1S/C11H5Cl2F3O3/c12-5-1-4-2-6(10(17)18)9(11(14,15)16)19-8(4)7(13)3-5/h1-3,9H,(H,17,18)/t9-/m0/s1
InChIKey	InChI	1.03	ZFKBWSREWJOSSJ-VIFPVBQESA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL1230348
PubChem	9831791
ChEMBL	CHEMBL1230348

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.