GJT

?

Summary

Name:(3~{R},4~{R},5~{S})-4-acetamido-5-[4-(hydroxymethyl)-1,2,3-triazol-1-yl]-3-pentan-3-yloxy-cyclohexene-1-carboxylic acid
Formula:C17 H26 N4 O5
Formal charge:0
Molecular weight:366.412 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.6(3~{R},4~{R},5~{S})-4-acetamido-5-[4-(hydroxymethyl)-1,2,3-triazol-1-yl]-3-pentan-3-yloxy-cyclohexene-1-carboxylic acid

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C17H26N4O5/c1-4-13(5-2)26-15-7-11(17(24)25)6-14(16(15)18-10(3)23)21-8-12(9-22)19-20-21/h7-8,13-16,22H,4-6,9H2,1-3H3,(H,18,23)(H,24,25)/t14-,15+,16+/m0/s1
InChIKeyInChI1.03IPVDZUUVRPUAMB-ARFHVFGLSA-N
SMILES_CANONICALCACTVS3.385CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(C)=O)n2cc(CO)nn2)C(O)=O
SMILESCACTVS3.385CCC(CC)O[CH]1C=C(C[CH]([CH]1NC(C)=O)n2cc(CO)nn2)C(O)=O
SMILES_CANONICALOpenEye OEToolkits2.0.6CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)n2cc(nn2)CO)C(=O)O
SMILESOpenEye OEToolkits2.0.6CCC(CC)OC1C=C(CC(C1NC(=O)C)n2cc(nn2)CO)C(=O)O