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SummaryGeometryRelated PDB entries

A1A16

Summary
Name:(3P)-N-[(2S)-1-(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)-1-oxopentan-2-yl]-3-[1-ethyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-5-[(1H-imidazol-1-yl)methyl]benzamide
Formula:C29 H31 F3 N6 O2 S
Formal charge:0
Formula weight:584.656 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(3P)-N-[(2S)-1-(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)-1-oxopentan-2-yl]-3-[1-ethyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-5-[(1H-imidazol-1-yl)methyl]benzamide
OpenEye OEToolkits2.0.7~{N}-[(2~{S})-1-(6,7-dihydro-4~{H}-thieno[3,2-c]pyridin-5-yl)-1-oxidanylidene-pentan-2-yl]-3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-5-(imidazol-1-ylmethyl)benzamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01FC(F)(F)c1nn(CC)cc1c1cc(cc(Cn2ccnc2)c1)C(=O)NC(CCC)C(=O)N1CCc2sccc2C1
InChIInChI1.06InChI=1S/C29H31F3N6O2S/c1-3-5-24(28(40)37-9-6-25-20(16-37)7-11-41-25)34-27(39)22-13-19(15-36-10-8-33-18-36)12-21(14-22)23-17-38(4-2)35-26(23)29(30,31)32/h7-8,10-14,17-18,24H,3-6,9,15-16H2,1-2H3,(H,34,39)/t24-/m0/s1
InChIKeyInChI1.06UFKFTBGGMLIIME-DEOSSOPVSA-N
SMILES_CANONICALCACTVS3.385CCC[C@H](NC(=O)c1cc(Cn2ccnc2)cc(c1)c3cn(CC)nc3C(F)(F)F)C(=O)N4CCc5sccc5C4
SMILESCACTVS3.385CCC[CH](NC(=O)c1cc(Cn2ccnc2)cc(c1)c3cn(CC)nc3C(F)(F)F)C(=O)N4CCc5sccc5C4
SMILES_CANONICALOpenEye OEToolkits2.0.7CCC[C@@H](C(=O)N1CCc2c(ccs2)C1)NC(=O)c3cc(cc(c3)c4cn(nc4C(F)(F)F)CC)Cn5ccnc5
SMILESOpenEye OEToolkits2.0.7CCCC(C(=O)N1CCc2c(ccs2)C1)NC(=O)c3cc(cc(c3)c4cn(nc4C(F)(F)F)CC)Cn5ccnc5

249697

PDB entries from 2026-02-25

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