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 2011-06-04 _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 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" 3C3 InChI InChI 1.03 "InChI=1S/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 1.03 AZHWQKVREXJRBF-UHFFFAOYSA-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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 3C3 "Create component" 2006-03-09 EBI 3C3 "Modify descriptor" 2011-06-04 RCSB #