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Summary

Name:	squarunkin A
Synonyms:	ethyl 4-[[3,4-bis(oxidanylidene)-2-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethylamino]cyclobuten-1-yl]amino]piperidine-1-carboxylate
Formula:	C25 H32 F3 N5 O4
Formal charge:	0
Formula weight:	523.548 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	ethyl 4-[[3,4-bis(oxidanylidene)-2-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethylamino]cyclobuten-1-yl]amino]piperidine-1-carboxylate

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C25H32F3N5O4/c1-2-37-24(36)33-9-6-18(7-10-33)30-21-20(22(34)23(21)35)29-8-11-31-12-14-32(15-13-31)19-5-3-4-17(16-19)25(26,27)28/h3-5,16,18,29-30H,2,6-15H2,1H3
InChIKey	InChI	1.06	ZKITWOVRRSBKFG-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCOC(=O)N1CCC(CC1)NC2=C(NCCN3CCN(CC3)c4cccc(c4)C(F)(F)F)C(=O)C2=O
SMILES	CACTVS	3.385	CCOC(=O)N1CCC(CC1)NC2=C(NCCN3CCN(CC3)c4cccc(c4)C(F)(F)F)C(=O)C2=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCOC(=O)N1CCC(CC1)NC2=C(C(=O)C2=O)NCCN3CCN(CC3)c4cccc(c4)C(F)(F)F
SMILES	OpenEye OEToolkits	2.0.7	CCOC(=O)N1CCC(CC1)NC2=C(C(=O)C2=O)NCCN3CCN(CC3)c4cccc(c4)C(F)(F)F

251801

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