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Summary Geometry Related PDB entries

416

Summary

Name:	(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
Formula:	C15 H14 Cl F3 O3
Formal charge:	0
Formula weight:	334.718 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
OpenEye OEToolkits	1.7.0	(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)C1=Cc2c(OC1C(F)(F)F)cc(c(Cl)c2)C(C)(C)C
SMILES_CANONICAL	CACTVS	3.370	CC(C)(C)c1cc2O[C@@H](C(=Cc2cc1Cl)C(O)=O)C(F)(F)F
SMILES	CACTVS	3.370	CC(C)(C)c1cc2O[CH](C(=Cc2cc1Cl)C(O)=O)C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	CC(C)(C)c1cc2c(cc1Cl)C=C([C@H](O2)C(F)(F)F)C(=O)O
SMILES	OpenEye OEToolkits	1.7.0	CC(C)(C)c1cc2c(cc1Cl)C=C(C(O2)C(F)(F)F)C(=O)O
InChI	InChI	1.03	InChI=1S/C15H14ClF3O3/c1-14(2,3)9-6-11-7(5-10(9)16)4-8(13(20)21)12(22-11)15(17,18)19/h4-6,12H,1-3H3,(H,20,21)/t12-/m0/s1
InChIKey	InChI	1.03	QGCKNIAMHUUUDI-LBPRGKRZSA-N

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