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Summary Geometry Related PDB entries

42Q

Summary

Name:	1-{2-fluoro-4-[(5-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl}-3-[3-(trifluoromethyl)phenyl]urea
Formula:	C21 H15 F4 N5 O2
Formal charge:	0
Formula weight:	445.37 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-{2-fluoro-4-[(5-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl}-3-[3-(trifluoromethyl)phenyl]urea
OpenEye OEToolkits	1.7.2	1-[2-fluoranyl-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxy-phenyl]-3-[3-(trifluoromethyl)phenyl]urea

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC(F)(F)c1cc(ccc1)NC(=O)Nc4ccc(Oc2ncnc3c2n(cc3)C)cc4F
InChI	InChI	1.03	InChI=1S/C21H15F4N5O2/c1-30-8-7-17-18(30)19(27-11-26-17)32-14-5-6-16(15(22)10-14)29-20(31)28-13-4-2-3-12(9-13)21(23,24)25/h2-11H,1H3,(H2,28,29,31)
InChIKey	InChI	1.03	TWOLOZGQZKJZKJ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	Cn1ccc2ncnc(Oc3ccc(NC(=O)Nc4cccc(c4)C(F)(F)F)c(F)c3)c12
SMILES	CACTVS	3.370	Cn1ccc2ncnc(Oc3ccc(NC(=O)Nc4cccc(c4)C(F)(F)F)c(F)c3)c12
SMILES_CANONICAL	OpenEye OEToolkits	1.7.2	Cn1ccc2c1c(ncn2)Oc3ccc(c(c3)F)NC(=O)Nc4cccc(c4)C(F)(F)F
SMILES	OpenEye OEToolkits	1.7.2	Cn1ccc2c1c(ncn2)Oc3ccc(c(c3)F)NC(=O)Nc4cccc(c4)C(F)(F)F

248636

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