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Summary Geometry Related PDB entries

9B6

Summary

Name:	7-(3,5-dimethylisoxazol-4-yl)-8-methoxy-1-(2-(trifluoromethoxy)phenyl)-1h-imidazo[4,5-c][1,5]naphthyridin-2(3h)-one
Formula:	C22 H16 F3 N5 O4
Formal charge:	0
Formula weight:	471.389 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-1-[2-(trifluoromethoxy)phenyl]-1,3-dihydro-2H-imidazo[4,5-c][1,5]naphthyridin-2-one
OpenEye OEToolkits	1.9.2	7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-1-[2-(trifluoromethyloxy)phenyl]-3H-imidazo[4,5-c][1,5]naphthyridin-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC(F)(F)Oc1ccccc1N4C(=O)Nc3cnc2cc(c(nc2c34)OC)c5c(onc5C)C
InChI	InChI	1.03	InChI=1S/C22H16F3N5O4/c1-10-17(11(2)34-29-10)12-8-13-18(28-20(12)32-3)19-14(9-26-13)27-21(31)30(19)15-6-4-5-7-16(15)33-22(23,24)25/h4-9H,1-3H3,(H,27,31)
InChIKey	InChI	1.03	RNXZKJNNYCWPJH-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1nc2c(cc1c3c(C)onc3C)ncc4NC(=O)N(c5ccccc5OC(F)(F)F)c24
SMILES	CACTVS	3.385	COc1nc2c(cc1c3c(C)onc3C)ncc4NC(=O)N(c5ccccc5OC(F)(F)F)c24
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	Cc1c(c(on1)C)c2cc3c(c4c(cn3)NC(=O)N4c5ccccc5OC(F)(F)F)nc2OC
SMILES	OpenEye OEToolkits	1.9.2	Cc1c(c(on1)C)c2cc3c(c4c(cn3)NC(=O)N4c5ccccc5OC(F)(F)F)nc2OC

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PDB entries from 2024-04-17

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