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Summary

Name:3-({[3-({[(1E)-(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)methylidene]amino}oxy)propyl]amino}methyl)benzoic acid
Formula:C16 H18 N4 O5
Formal charge:0
Molecular weight:346.338 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.043-({[3-({[(1E)-(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)methylidene]amino}oxy)propyl]amino}methyl)benzoic acid
OpenEye OEToolkits1.5.03-[[3-[(2,6-dioxo-3H-pyrimidin-4-yl)methylideneamino]oxypropylamino]methyl]benzoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C2NC(\C=N\OCCCNCc1cc(C(=O)O)ccc1)=CC(=O)N2
SMILES_CANONICALCACTVS3.341OC(=O)c1cccc(CNCCCO/N=C/C2=CC(=O)NC(=O)N2)c1
SMILESCACTVS3.341OC(=O)c1cccc(CNCCCON=CC2=CC(=O)NC(=O)N2)c1
SMILES_CANONICALOpenEye OEToolkits1.5.0c1cc(cc(c1)C(=O)O)CNCCCON=CC2=CC(=O)NC(=O)N2
SMILESOpenEye OEToolkits1.5.0c1cc(cc(c1)C(=O)O)CNCCCON=CC2=CC(=O)NC(=O)N2
InChIInChI1.03InChI=1S/C16H18N4O5/c21-14-8-13(19-16(24)20-14)10-18-25-6-2-5-17-9-11-3-1-4-12(7-11)15(22)23/h1,3-4,7-8,10,17H,2,5-6,9H2,(H,22,23)(H2,19,20,21,24)/b18-10+
InChIKeyInChI1.03CZTGLADCGFOCLD-VCHYOVAHSA-N
169436
PDB entries from 2020-09-30