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Summary Geometry Related PDB entries

A1JL3

Summary

Name:	(2~{S})-3-[3,5-difluorophenyl)ethyl]-~{N}-(4-methoxyphenyl)-~{N}-methyl-2-[2-(2-methyl-1~{H}-indol-3-yl)ethanoylamino]propanamide
Synonyms:	(2~{S})-3-[3,5-bis(fluoranyl)phenyl]-~{N}-(4-methoxyphenyl)-~{N}-methyl-2-[2-(2-methyl-1~{H}-indol-3-yl)ethanoylamino]propanamide
Formula:	C28 H27 F2 N3 O3
Formal charge:	0
Formula weight:	491.529 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	(2~{S})-3-[3,5-bis(fluoranyl)phenyl]-~{N}-(4-methoxyphenyl)-~{N}-methyl-2-[2-(2-methyl-1~{H}-indol-3-yl)ethanoylamino]propanamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C28H27F2N3O3/c1-17-24(23-6-4-5-7-25(23)31-17)16-27(34)32-26(14-18-12-19(29)15-20(30)13-18)28(35)33(2)21-8-10-22(36-3)11-9-21/h4-13,15,26,31H,14,16H2,1-3H3,(H,32,34)/t26-/m0/s1
InChIKey	InChI	1.06	YNRPSWUWNXYHJJ-SANMLTNESA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(cc1)N(C)C(=O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cc3c(C)[nH]c4ccccc34
SMILES	CACTVS	3.385	COc1ccc(cc1)N(C)C(=O)[CH](Cc2cc(F)cc(F)c2)NC(=O)Cc3c(C)[nH]c4ccccc34
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1c(c2ccccc2[nH]1)CC(=O)N[C@@H](Cc3cc(cc(c3)F)F)C(=O)N(C)c4ccc(cc4)OC
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(c2ccccc2[nH]1)CC(=O)NC(Cc3cc(cc(c3)F)F)C(=O)N(C)c4ccc(cc4)OC

258009

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