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Summary Geometry Related PDB entries

9II

Summary

Name:	2-[[1-methoxy-4-oxidanyl-7-(4-phenylphenoxy)isoquinolin-3-yl]carbonylamino]ethanoic acid
Formula:	C25 H20 N2 O6
Formal charge:	0
Formula weight:	444.436 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	2-[[1-methoxy-4-oxidanyl-7-(4-phenylphenoxy)isoquinolin-3-yl]carbonylamino]ethanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C25H20N2O6/c1-32-25-20-13-18(33-17-9-7-16(8-10-17)15-5-3-2-4-6-15)11-12-19(20)23(30)22(27-25)24(31)26-14-21(28)29/h2-13,30H,14H2,1H3,(H,26,31)(H,28,29)
InChIKey	InChI	1.03	ORXLENKYLYVGFT-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1nc(C(=O)NCC(O)=O)c(O)c2ccc(Oc3ccc(cc3)c4ccccc4)cc12
SMILES	CACTVS	3.385	COc1nc(C(=O)NCC(O)=O)c(O)c2ccc(Oc3ccc(cc3)c4ccccc4)cc12
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	COc1c2cc(ccc2c(c(n1)C(=O)NCC(=O)O)O)Oc3ccc(cc3)c4ccccc4
SMILES	OpenEye OEToolkits	2.0.7	COc1c2cc(ccc2c(c(n1)C(=O)NCC(=O)O)O)Oc3ccc(cc3)c4ccccc4

223532

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