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Summary Geometry Related PDB entries

9IQ

Summary

Name:	2-[[7-[4-(3,5-dimethylphenyl)carbonyl-2,6-dimethyl-phenoxy]-1-ethoxy-4-oxidanyl-isoquinolin-3-yl]carbonylamino]ethanoic acid
Formula:	C31 H30 N2 O7
Formal charge:	0
Formula weight:	542.579 Da
Component type:	non-polymer

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C31H30N2O7/c1-6-39-31-24-14-22(7-8-23(24)28(37)26(33-31)30(38)32-15-25(34)35)40-29-18(4)12-21(13-19(29)5)27(36)20-10-16(2)9-17(3)11-20/h7-14,37H,6,15H2,1-5H3,(H,32,38)(H,34,35)
InChIKey	InChI	1.03	UXSXEVSQLAGZML-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCOc1nc(C(=O)NCC(O)=O)c(O)c2ccc(Oc3c(C)cc(cc3C)C(=O)c4cc(C)cc(C)c4)cc12
SMILES	CACTVS	3.385	CCOc1nc(C(=O)NCC(O)=O)c(O)c2ccc(Oc3c(C)cc(cc3C)C(=O)c4cc(C)cc(C)c4)cc12
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)C)C)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)C)C)C

230444

數據於2025-01-22公開中

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