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Summary Geometry Related PDB entries

935

Summary

Name:	(E)-1-(6-{4-[3-(4-methylpiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl}pyridin-2-yl)methanimine
Formula:	C21 H25 F3 N4 O
Formal charge:	0
Formula weight:	406.445 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(E)-1-(6-{4-[3-(4-methylpiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl}pyridin-2-yl)methanimine
OpenEye OEToolkits	1.7.0	[6-[4-[3-(4-methylpiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl]pyridin-2-yl]methanimine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC(F)(F)c3cc(c1nc(C=[N@H])ccc1)ccc3OCCCN2CCN(CC2)C
SMILES_CANONICAL	CACTVS	3.370	CN1CCN(CCCOc2ccc(cc2C(F)(F)F)c3cccc(C=N)n3)CC1
SMILES	CACTVS	3.370	CN1CCN(CCCOc2ccc(cc2C(F)(F)F)c3cccc(C=N)n3)CC1
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	[H]/N=C/c1cccc(n1)c2ccc(c(c2)C(F)(F)F)OCCCN3CCN(CC3)C
SMILES	OpenEye OEToolkits	1.7.0	CN1CCN(CC1)CCCOc2ccc(cc2C(F)(F)F)c3cccc(n3)C=N
InChI	InChI	1.03	InChI=1S/C21H25F3N4O/c1-27-9-11-28(12-10-27)8-3-13-29-20-7-6-16(14-18(20)21(22,23)24)19-5-2-4-17(15-25)26-19/h2,4-7,14-15,25H,3,8-13H2,1H3/b25-15+
InChIKey	InChI	1.03	BNDJQLLXZUKTHM-MFKUBSTISA-N

227344

건을2024-11-13부터공개중

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