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Summary Geometry Related PDB entries

XTD

Summary

Name:	{2-amino-4-[3,5-bis(trifluoromethyl)phenyl]thiophen-3-yl}(4-chlorophenyl)methanone
Formula:	C19 H10 Cl F6 N O S
Formal charge:	0
Formula weight:	449.797 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	{2-amino-4-[3,5-bis(trifluoromethyl)phenyl]thiophen-3-yl}(4-chlorophenyl)methanone
OpenEye OEToolkits	2.0.7	[2-azanyl-4-[3,5-bis(trifluoromethyl)phenyl]thiophen-3-yl]-(4-chlorophenyl)methanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c3(C(c1c(csc1N)c2cc(C(F)(F)F)cc(c2)C(F)(F)F)=O)ccc(cc3)Cl
InChI	InChI	1.03	InChI=1S/C19H10ClF6NOS/c20-13-3-1-9(2-4-13)16(28)15-14(8-29-17(15)27)10-5-11(18(21,22)23)7-12(6-10)19(24,25)26/h1-8H,27H2
InChIKey	InChI	1.03	IVHJBJJHYFIUOA-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Nc1scc(c2cc(cc(c2)C(F)(F)F)C(F)(F)F)c1C(=O)c3ccc(Cl)cc3
SMILES	CACTVS	3.385	Nc1scc(c2cc(cc(c2)C(F)(F)F)C(F)(F)F)c1C(=O)c3ccc(Cl)cc3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(ccc1C(=O)c2c(csc2N)c3cc(cc(c3)C(F)(F)F)C(F)(F)F)Cl
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1C(=O)c2c(csc2N)c3cc(cc(c3)C(F)(F)F)C(F)(F)F)Cl

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