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SummaryGeometryRelated PDB entries

4C2

Summary
Name:N-[3,4-dioxo-2-(4-{[4-(trifluoromethyl)benzyl]amino}piperidin-1-yl)cyclobut-1-en-1-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
Formula:C22 H23 F3 N4 O5 S
Formal charge:0
Formula weight:512.502 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01N-[3,4-dioxo-2-(4-{[4-(trifluoromethyl)benzyl]amino}piperidin-1-yl)cyclobut-1-en-1-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
OpenEye OEToolkits1.9.2N-[3,4-bis(oxidanylidene)-2-[4-[[4-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]cyclobuten-1-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01C=2(NS(c1c(noc1C)C)(=O)=O)C(C(=O)C=2N3CCC(CC3)NCc4ccc(cc4)C(F)(F)F)=O
InChIInChI1.03InChI=1S/C22H23F3N4O5S/c1-12-21(13(2)34-27-12)35(32,33)28-17-18(20(31)19(17)30)29-9-7-16(8-10-29)26-11-14-3-5-15(6-4-14)22(23,24)25/h3-6,16,26,28H,7-11H2,1-2H3
InChIKeyInChI1.03WFHJESWCVOQIPR-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Cc1onc(C)c1[S](=O)(=O)NC2=C(N3CCC(CC3)NCc4ccc(cc4)C(F)(F)F)C(=O)C2=O
SMILESCACTVS3.385Cc1onc(C)c1[S](=O)(=O)NC2=C(N3CCC(CC3)NCc4ccc(cc4)C(F)(F)F)C(=O)C2=O
SMILES_CANONICALOpenEye OEToolkits1.9.2Cc1c(c(on1)C)S(=O)(=O)NC2=C(C(=O)C2=O)N3CCC(CC3)NCc4ccc(cc4)C(F)(F)F
SMILESOpenEye OEToolkits1.9.2Cc1c(c(on1)C)S(=O)(=O)NC2=C(C(=O)C2=O)N3CCC(CC3)NCc4ccc(cc4)C(F)(F)F

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PDB entries from 2024-07-10

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