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Summary Geometry Related PDB entries

7LX

Summary

Name:	(2~{R})-2-(4-ethoxy-3-methoxy-phenyl)-2-(isoquinolin-6-ylamino)ethanoic acid
Synonyms:	2-(4-ethoxy-3-methoxyphenyl)-2-(isoquinolin-6-ylamino)acetic acid
Formula:	C20 H20 N2 O4
Formal charge:	0
Formula weight:	352.384 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.6	(2~{R})-2-(4-ethoxy-3-methoxy-phenyl)-2-(isoquinolin-6-ylamino)ethanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C20H20N2O4/c1-3-26-17-7-5-14(11-18(17)25-2)19(20(23)24)22-16-6-4-15-12-21-9-8-13(15)10-16/h4-12,19,22H,3H2,1-2H3,(H,23,24)/t19-/m1/s1
InChIKey	InChI	1.03	IHYCOARTGIZNKD-LJQANCHMSA-N
SMILES_CANONICAL	CACTVS	3.385	CCOc1ccc(cc1OC)[C@@H](Nc2ccc3cnccc3c2)C(O)=O
SMILES	CACTVS	3.385	CCOc1ccc(cc1OC)[CH](Nc2ccc3cnccc3c2)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CCOc1ccc(cc1OC)[C@H](C(=O)O)Nc2ccc3cnccc3c2
SMILES	OpenEye OEToolkits	2.0.6	CCOc1ccc(cc1OC)C(C(=O)O)Nc2ccc3cnccc3c2

219515

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