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SummaryGeometryRelated PDB entries

QAO

Summary
Name:2-chloro-N-[(1R)-2-{[2-(3-fluorophenyl)ethyl]amino}-2-oxo-1-(pyridin-3-yl)ethyl]-N-[4-(pentafluoro-lambda~6~-sulfanyl)phenyl]acetamide
Formula:C23 H19 Cl2 F6 N3 O2 S
Formal charge:0
Formula weight:586.377 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.012,2-dichloro-N-[(1R)-2-{[2-(3-fluorophenyl)ethyl]amino}-2-oxo-1-(pyridin-3-yl)ethyl]-N-[4-(pentafluoro-lambda~6~-sulfanyl)phenyl]acetamide
OpenEye OEToolkits2.0.7(2~{R})-2-[2,2-bis(chloranyl)ethanoyl-[4-[pentakis(fluoranyl)-$l^{6}-sulfanyl]phenyl]amino]-~{N}-[2-(3-fluorophenyl)ethyl]-2-pyridin-3-yl-ethanamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01FS(F)(F)(F)(F)c1ccc(cc1)N(C(=O)C(Cl)Cl)C(c1cccnc1)C(=O)NCCc1cccc(F)c1
InChIInChI1.03InChI=1S/C23H19Cl2F6N3O2S/c24-21(25)23(36)34(18-6-8-19(9-7-18)37(27,28,29,30)31)20(16-4-2-11-32-14-16)22(35)33-12-10-15-3-1-5-17(26)13-15/h1-9,11,13-14,20-21H,10,12H2,(H,33,35)/t20-/m1/s1
InChIKeyInChI1.03QPUDXWFOZNQTRA-HXUWFJFHSA-N
SMILES_CANONICALCACTVS3.385Fc1cccc(CCNC(=O)[C@H](N(C(=O)C(Cl)Cl)c2ccc(cc2)[S](F)(F)(F)(F)F)c3cccnc3)c1
SMILESCACTVS3.385Fc1cccc(CCNC(=O)[CH](N(C(=O)C(Cl)Cl)c2ccc(cc2)[S](F)(F)(F)(F)F)c3cccnc3)c1
SMILES_CANONICALOpenEye OEToolkits2.0.7c1cc(cc(c1)F)CCNC(=O)[C@@H](c2cccnc2)N(c3ccc(cc3)S(F)(F)(F)(F)F)C(=O)C(Cl)Cl
SMILESOpenEye OEToolkits2.0.7c1cc(cc(c1)F)CCNC(=O)C(c2cccnc2)N(c3ccc(cc3)S(F)(F)(F)(F)F)C(=O)C(Cl)Cl

218853

PDB entries from 2024-04-24

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