data_3C3
# 
_chem_comp.id                                    3C3 
_chem_comp.name                                  "4,4'-(1-PROPYL-1H-1,2,4-TRIAZOLE-3,5-DIYL)BIS(2,5-DIHYDRO-1,2,5-OXADIAZOL-3-AMINE)" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H15 N9 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-03-09 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        281.275 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     3C3 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        2CGW 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
3C3 N16  N16  N 0 1 N N N 6.531 -2.446 19.017 1.446  -2.446 1.410  N16  3C3 1  
3C3 C8   C8   C 0 1 N N N 5.333 -2.832 19.492 2.301  -1.880 0.479  C8   3C3 2  
3C3 N10  N10  N 0 1 N N N 4.611 -2.136 20.373 3.577  -2.329 0.192  N10  3C3 3  
3C3 O14  O14  O 0 1 N N N 3.424 -2.887 20.613 4.125  -1.490 -0.811 O14  3C3 4  
3C3 N12  N12  N 0 1 N N N 3.493 -4.072 19.800 3.130  -0.526 -1.120 N12  3C3 5  
3C3 C4   C4   C 0 1 N N N 4.664 -4.016 19.150 2.015  -0.803 -0.289 C4   3C3 6  
3C3 C1   C1   C 0 1 Y N N 5.198 -4.892 18.219 0.760  -0.053 -0.269 C1   3C3 7  
3C3 N3   N3   N 0 1 Y N N 6.438 -4.834 17.739 -0.456 -0.567 -0.165 N3   3C3 8  
3C3 N7   N7   N 0 1 Y N N 4.597 -5.907 17.584 0.633  1.304  -0.345 N7   3C3 9  
3C3 C18  C18  C 0 1 N N N 3.182 -6.324 17.791 1.717  2.282  -0.467 C18  3C3 10 
3C3 C19  C19  C 0 1 N N N 2.941 -7.726 17.218 2.171  2.716  0.928  C19  3C3 11 
3C3 C20  C20  C 0 1 N N N 1.458 -7.965 16.898 3.304  3.737  0.801  C20  3C3 12 
3C3 N5   N5   N 0 1 Y N N 5.382 -6.467 16.798 -0.744 1.577  -0.290 N5   3C3 13 
3C3 C2   C2   C 0 1 Y N N 6.550 -5.820 16.853 -1.365 0.419  -0.182 C2   3C3 14 
3C3 C6   C6   C 0 1 N N N 7.714 -6.107 16.152 -2.824 0.238  -0.092 C6   3C3 15 
3C3 N13  N13  N 0 1 N N N 8.815 -5.347 16.094 -3.786 1.279  -0.103 N13  3C3 16 
3C3 O15  O15  O 0 1 N N N 9.757 -6.043 15.288 -5.062 0.666  -0.002 O15  3C3 17 
3C3 N11  N11  N 0 1 N N N 9.150 -7.251 14.876 -4.831 -0.731 0.078  N11  3C3 18 
3C3 C9   C9   C 0 1 N N N 7.930 -7.270 15.403 -3.460 -0.943 0.019  C9   3C3 19 
3C3 N17  N17  N 0 1 N N N 7.072 -8.278 15.216 -2.839 -2.186 0.068  N17  3C3 20 
3C3 H161 1H16 H 0 0 N N N 6.784 -1.568 19.424 0.564  -2.068 1.551  H161 3C3 21 
3C3 H162 2H16 H 0 0 N N N 6.481 -2.350 18.023 1.729  -3.220 1.921  H162 3C3 22 
3C3 H10  H10  H 0 1 N N N 5.123 -2.012 21.223 4.020  -3.087 0.605  H10  3C3 23 
3C3 H12  H12  H 0 1 N N N 3.448 -4.892 20.371 3.202  0.190  -1.771 H12  3C3 24 
3C3 H181 1H18 H 0 0 N N N 2.523 -5.611 17.273 1.362  3.151  -1.020 H181 3C3 25 
3C3 H182 2H18 H 0 0 N N N 2.964 -6.334 18.869 2.555  1.831  -0.998 H182 3C3 26 
3C3 H191 1H19 H 0 0 N N N 3.252 -8.463 17.973 2.526  1.846  1.482  H191 3C3 27 
3C3 H192 2H19 H 0 0 N N N 3.523 -7.833 16.291 1.333  3.167  1.459  H192 3C3 28 
3C3 H201 1H20 H 0 0 N N N 1.350 -8.909 16.344 3.627  4.046  1.795  H201 3C3 29 
3C3 H202 2H20 H 0 0 N N N 1.077 -7.135 16.285 4.142  3.285  0.270  H202 3C3 30 
3C3 H203 3H20 H 0 0 N N N 0.885 -8.022 17.835 2.949  4.606  0.248  H203 3C3 31 
3C3 H13  H13  H 0 1 N N N 8.602 -4.458 15.690 -3.607 2.230  -0.173 H13  3C3 32 
3C3 H11  H11  H 0 1 N N N 9.098 -7.291 13.878 -5.512 -1.418 0.158  H11  3C3 33 
3C3 H171 1H17 H 0 0 N N N 7.484 -9.130 15.537 -1.872 -2.247 0.021  H171 3C3 34 
3C3 H172 2H17 H 0 0 N N N 6.858 -8.358 14.242 -3.372 -2.992 0.149  H172 3C3 35 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
3C3 N16 C8   SING N N 1  
3C3 N16 H161 SING N N 2  
3C3 N16 H162 SING N N 3  
3C3 C8  N10  SING N N 4  
3C3 C8  C4   DOUB N N 5  
3C3 N10 O14  SING N N 6  
3C3 N10 H10  SING N N 7  
3C3 O14 N12  SING N N 8  
3C3 N12 C4   SING N N 9  
3C3 N12 H12  SING N N 10 
3C3 C4  C1   SING N N 11 
3C3 C1  N3   DOUB Y N 12 
3C3 C1  N7   SING Y N 13 
3C3 N3  C2   SING Y N 14 
3C3 N7  C18  SING N N 15 
3C3 N7  N5   SING Y N 16 
3C3 C18 C19  SING N N 17 
3C3 C18 H181 SING N N 18 
3C3 C18 H182 SING N N 19 
3C3 C19 C20  SING N N 20 
3C3 C19 H191 SING N N 21 
3C3 C19 H192 SING N N 22 
3C3 C20 H201 SING N N 23 
3C3 C20 H202 SING N N 24 
3C3 C20 H203 SING N N 25 
3C3 N5  C2   DOUB Y N 26 
3C3 C2  C6   SING N N 27 
3C3 C6  N13  SING N N 28 
3C3 C6  C9   DOUB N N 29 
3C3 N13 O15  SING N N 30 
3C3 N13 H13  SING N N 31 
3C3 O15 N11  SING N N 32 
3C3 N11 C9   SING N N 33 
3C3 N11 H11  SING N N 34 
3C3 C9  N17  SING N N 35 
3C3 N17 H171 SING N N 36 
3C3 N17 H172 SING N N 37 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
3C3 SMILES           ACDLabs              10.04 n1n(c(nc1C=2NONC=2N)C3=C(N)NON3)CCC                                                                  
3C3 InChI            InChI                1.02b InChI=1/C9H15N9O2/c1-2-3-18-9(5-7(11)17-20-15-5)12-8(13-18)4-6(10)16-19-14-4/h14-17H,2-3,10-11H2,1H3 
3C3 InChIKey         InChI                1.02b AZHWQKVREXJRBF-UHFFFAOYAE                                                                            
3C3 SMILES_CANONICAL CACTVS               3.341 CCCn1nc(nc1C2=C(N)NON2)C3=C(N)NON3                                                                   
3C3 SMILES           CACTVS               3.341 CCCn1nc(nc1C2=C(N)NON2)C3=C(N)NON3                                                                   
3C3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCn1c(nc(n1)C2=C(NON2)N)C3=C(NON3)N                                                                 
3C3 SMILES           "OpenEye OEToolkits" 1.5.0 CCCn1c(nc(n1)C2=C(NON2)N)C3=C(NON3)N                                                                 
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
3C3 "SYSTEMATIC NAME" ACDLabs              10.04 "4,4'-(1-propyl-1H-1,2,4-triazole-3,5-diyl)bis(2,5-dihydro-1,2,5-oxadiazol-3-amine)"                             
3C3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 4-[5-(4-amino-2,5-dihydro-1,2,5-oxadiazol-3-yl)-2-propyl-1,2,4-triazol-3-yl]-2,5-dihydro-1,2,5-oxadiazol-3-amine 
# 
