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Summary Geometry Related PDB entries

A1EKX

Summary

Name:	methyl 4-[[2-[4-[bis(fluoranyl)methoxy]-3-(cyclopropen-1-ylmethoxy)phenyl]-6-oxidanyl-1-benzofuran-7-yl]oxy]-1~{H}-pyrrole-2-carboxylate
Formula:	C25 H19 F2 N O7
Formal charge:	0
Formula weight:	483.418 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	methyl 4-[[2-[4-[bis(fluoranyl)methoxy]-3-(cyclopropen-1-ylmethoxy)phenyl]-6-oxidanyl-1-benzofuran-7-yl]oxy]-1~{H}-pyrrole-2-carboxylate

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C25H19F2NO7/c1-31-24(30)17-10-16(11-28-17)33-23-18(29)6-4-15-9-20(34-22(15)23)14-5-7-19(35-25(26)27)21(8-14)32-12-13-2-3-13/h2,4-11,25,28-29H,3,12H2,1H3
InChIKey	InChI	1.06	SVBYCXTUMBVJRN-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COC(=O)c1[nH]cc(Oc2c(O)ccc3cc(oc23)c4ccc(OC(F)F)c(OCC5=CC5)c4)c1
SMILES	CACTVS	3.385	COC(=O)c1[nH]cc(Oc2c(O)ccc3cc(oc23)c4ccc(OC(F)F)c(OCC5=CC5)c4)c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	COC(=O)c1cc(c[nH]1)Oc2c(ccc3c2oc(c3)c4ccc(c(c4)OCC5=CC5)OC(F)F)O
SMILES	OpenEye OEToolkits	2.0.7	COC(=O)c1cc(c[nH]1)Oc2c(ccc3c2oc(c3)c4ccc(c(c4)OCC5=CC5)OC(F)F)O

250835

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