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Summary Geometry Related PDB entries

EF3

Summary

Name:	(E)-1-(1-methyl-6-{4-[3-(4-methylpiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl}-1H-imidazo[4,5-c]pyridin-4-yl)methanimine
Formula:	C23 H27 F3 N6 O
Formal charge:	0
Formula weight:	460.495 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(E)-1-(1-methyl-6-{4-[3-(4-methylpiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl}-1H-imidazo[4,5-c]pyridin-4-yl)methanimine
OpenEye OEToolkits	1.7.0	[1-methyl-6-[4-[3-(4-methylpiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridin-4-yl]methanimine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC(F)(F)c4cc(c1nc(C=[N@H])c2ncn(c2c1)C)ccc4OCCCN3CCN(CC3)C
SMILES_CANONICAL	CACTVS	3.370	CN1CCN(CCCOc2ccc(cc2C(F)(F)F)c3cc4n(C)cnc4c(C=N)n3)CC1
SMILES	CACTVS	3.370	CN1CCN(CCCOc2ccc(cc2C(F)(F)F)c3cc4n(C)cnc4c(C=N)n3)CC1
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	[H]/N=C/c1c2c(cc(n1)c3ccc(c(c3)C(F)(F)F)OCCCN4CCN(CC4)C)n(cn2)C
SMILES	OpenEye OEToolkits	1.7.0	Cn1cnc2c1cc(nc2C=N)c3ccc(c(c3)C(F)(F)F)OCCCN4CCN(CC4)C
InChI	InChI	1.03	InChI=1S/C23H27F3N6O/c1-30-7-9-32(10-8-30)6-3-11-33-21-5-4-16(12-17(21)23(24,25)26)18-13-20-22(19(14-27)29-18)28-15-31(20)2/h4-5,12-15,27H,3,6-11H2,1-2H3/b27-14+
InChIKey	InChI	1.03	MZJARPQAOGJEES-MZJWZYIUSA-N

224931

數據於2024-09-11公開中

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