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Summary Geometry Related PDB entries

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Summary

Name:	1-[5-[[3-(trifluoromethyloxy)phenyl]methoxy]pyrimidin-2-yl]pyrazole-4-carboxylic acid
Formula:	C16 H11 F3 N4 O4
Formal charge:	0
Formula weight:	380.278 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	1-[5-[[3-(trifluoromethyloxy)phenyl]methoxy]pyrimidin-2-yl]pyrazole-4-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C16H11F3N4O4/c17-16(18,19)27-12-3-1-2-10(4-12)9-26-13-6-20-15(21-7-13)23-8-11(5-22-23)14(24)25/h1-8H,9H2,(H,24,25)
InChIKey	InChI	1.06	LCLDWDBSMQPBKO-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)c1cnn(c1)c2ncc(OCc3cccc(OC(F)(F)F)c3)cn2
SMILES	CACTVS	3.385	OC(=O)c1cnn(c1)c2ncc(OCc3cccc(OC(F)(F)F)c3)cn2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(cc(c1)OC(F)(F)F)COc2cnc(nc2)n3cc(cn3)C(=O)O
SMILES	OpenEye OEToolkits	2.0.7	c1cc(cc(c1)OC(F)(F)F)COc2cnc(nc2)n3cc(cn3)C(=O)O

223532

PDB entries from 2024-08-07

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