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Summary Geometry Related PDB entries

NRC

Summary

Name:	methyl (2R)-2-(3-chlorophenyl)-3-[(4-methylpyridin-3-yl)amino]-3-oxopropanoate
Formula:	C16 H15 Cl N2 O3
Formal charge:	0
Formula weight:	318.755 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	methyl (2R)-2-(3-chlorophenyl)-3-[(4-methylpyridin-3-yl)amino]-3-oxopropanoate
OpenEye OEToolkits	2.0.7	methyl (2~{R})-2-(3-chlorophenyl)-3-[(4-methylpyridin-3-yl)amino]-3-oxidanylidene-propanoate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(Nc1cnccc1C)C(c1cccc(Cl)c1)C(=O)OC
InChI	InChI	1.06	InChI=1S/C16H15ClN2O3/c1-10-6-7-18-9-13(10)19-15(20)14(16(21)22-2)11-4-3-5-12(17)8-11/h3-9,14H,1-2H3,(H,19,20)/t14-/m1/s1
InChIKey	InChI	1.06	LOFUGDOYUSJHEA-CQSZACIVSA-N
SMILES_CANONICAL	CACTVS	3.385	COC(=O)[C@@H](C(=O)Nc1cnccc1C)c2cccc(Cl)c2
SMILES	CACTVS	3.385	COC(=O)[CH](C(=O)Nc1cnccc1C)c2cccc(Cl)c2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1ccncc1NC(=O)[C@@H](c2cccc(c2)Cl)C(=O)OC
SMILES	OpenEye OEToolkits	2.0.7	Cc1ccncc1NC(=O)C(c2cccc(c2)Cl)C(=O)OC

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