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SummaryGeometryRelated PDB entries

A1AA2

Summary
Name:N-(2-chloro-6-fluorophenyl)-4-[ethyl(2-hydroxyethyl)carbamamido]-5-fluoro-2-{[(2S)-1,1,1-trifluoropropan-2-yl]oxy}benzamide
Formula:C21 H21 Cl F5 N3 O4
Formal charge:0
Formula weight:509.854 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01N-(2-chloro-6-fluorophenyl)-4-[ethyl(2-hydroxyethyl)carbamamido]-5-fluoro-2-{[(2S)-1,1,1-trifluoropropan-2-yl]oxy}benzamide
OpenEye OEToolkits2.0.7~{N}-(2-chloranyl-6-fluoranyl-phenyl)-4-[[ethyl(2-hydroxyethyl)carbamoyl]amino]-5-fluoranyl-2-[(2~{S})-1,1,1-tris(fluoranyl)propan-2-yl]oxy-benzamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Clc1cccc(F)c1NC(=O)c1cc(F)c(NC(=O)N(CC)CCO)cc1OC(C)C(F)(F)F
InChIInChI1.06InChI=1S/C21H21ClF5N3O4/c1-3-30(7-8-31)20(33)28-16-10-17(34-11(2)21(25,26)27)12(9-15(16)24)19(32)29-18-13(22)5-4-6-14(18)23/h4-6,9-11,31H,3,7-8H2,1-2H3,(H,28,33)(H,29,32)/t11-/m0/s1
InChIKeyInChI1.06LBIUCQQLEKERKJ-NSHDSACASA-N
SMILES_CANONICALCACTVS3.385CCN(CCO)C(=O)Nc1cc(O[C@@H](C)C(F)(F)F)c(cc1F)C(=O)Nc2c(F)cccc2Cl
SMILESCACTVS3.385CCN(CCO)C(=O)Nc1cc(O[CH](C)C(F)(F)F)c(cc1F)C(=O)Nc2c(F)cccc2Cl
SMILES_CANONICALOpenEye OEToolkits2.0.7CCN(CCO)C(=O)Nc1cc(c(cc1F)C(=O)Nc2c(cccc2Cl)F)O[C@@H](C)C(F)(F)F
SMILESOpenEye OEToolkits2.0.7CCN(CCO)C(=O)Nc1cc(c(cc1F)C(=O)Nc2c(cccc2Cl)F)OC(C)C(F)(F)F

221051

PDB entries from 2024-06-12

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