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Summary Geometry Related PDB entries

2RY

Summary

Name:	1-[4-(7-thia-9,11-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone
Formula:	C22 H21 F3 N4 O S
Formal charge:	0
Formula weight:	446.489 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	1-[4-(7-thia-9,11-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C22H21F3N4OS/c23-22(24,25)16-6-2-1-4-14(16)12-18(30)28-8-10-29(11-9-28)20-19-15-5-3-7-17(15)31-21(19)27-13-26-20/h1-2,4,6,13H,3,5,7-12H2
InChIKey	InChI	1.03	XMIMIFRXLOGETC-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	FC(F)(F)c1ccccc1CC(=O)N2CCN(CC2)c3ncnc4sc5CCCc5c34
SMILES	CACTVS	3.385	FC(F)(F)c1ccccc1CC(=O)N2CCN(CC2)c3ncnc4sc5CCCc5c34
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(c(c1)CC(=O)N2CCN(CC2)c3c4c5c(sc4ncn3)CCC5)C(F)(F)F
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(c(c1)CC(=O)N2CCN(CC2)c3c4c5c(sc4ncn3)CCC5)C(F)(F)F

222415

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