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Summary Geometry Related PDB entries

9IW

Summary

Name:	2-[[1-ethoxy-7-[4-(3-fluoranyl-5-methoxy-phenyl)carbonyl-2,6-dimethyl-phenoxy]-4-oxidanyl-isoquinolin-3-yl]carbonylamino]ethanoic acid
Formula:	C30 H27 F N2 O8
Formal charge:	0
Formula weight:	562.542 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	2-[[1-ethoxy-7-[4-(3-fluoranyl-5-methoxy-phenyl)carbonyl-2,6-dimethyl-phenoxy]-4-oxidanyl-isoquinolin-3-yl]carbonylamino]ethanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C30H27FN2O8/c1-5-40-30-23-13-20(6-7-22(23)27(37)25(33-30)29(38)32-14-24(34)35)41-28-15(2)8-17(9-16(28)3)26(36)18-10-19(31)12-21(11-18)39-4/h6-13,37H,5,14H2,1-4H3,(H,32,38)(H,34,35)
InChIKey	InChI	1.03	DLRMKPITDQZMBN-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCOc1nc(c(O)c2ccc(Oc3c(C)cc(cc3C)C(=O)c4cc(F)cc(OC)c4)cc12)C(=O)NCC(O)=O
SMILES	CACTVS	3.385	CCOc1nc(c(O)c2ccc(Oc3c(C)cc(cc3C)C(=O)c4cc(F)cc(OC)c4)cc12)C(=O)NCC(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCOc1c2cc(ccc2c(c(n1)C(=O)NCC(=O)O)O)Oc3c(cc(cc3C)C(=O)c4cc(cc(c4)F)OC)C
SMILES	OpenEye OEToolkits	2.0.7	CCOc1c2cc(ccc2c(c(n1)C(=O)NCC(=O)O)O)Oc3c(cc(cc3C)C(=O)c4cc(cc(c4)F)OC)C

222415

数据于2024-07-10公开中

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