data_NNL # _chem_comp.id NNL _chem_comp.name "N-[2-(4-chlorophenyl)ethyl]-6-methyl[1,2,4]triazolo[4,3-b]pyridazin-8-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H14 Cl N5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-09-30 _chem_comp.pdbx_modified_date 2012-02-27 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 287.747 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NNL _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 3P0Q _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 NNL CAA CAA C 0 1 N N N 12.128 -45.219 -15.596 -3.110 3.557 0.000 CAA NNL 1 NNL CL CL CL 0 0 N N N 8.978 -42.244 -25.637 6.688 0.754 0.000 CL NNL 2 NNL CAC CAC C 0 1 Y N N 7.941 -42.997 -23.203 4.447 -0.180 1.198 CAC NNL 3 NNL CAD CAD C 0 1 Y N N 9.081 -40.829 -23.295 4.447 -0.180 -1.198 CAD NNL 4 NNL CAE CAE C 0 1 Y N N 7.691 -42.804 -21.832 3.171 -0.711 1.197 CAE NNL 5 NNL CAF CAF C 0 1 Y N N 8.841 -40.647 -21.913 3.171 -0.712 -1.197 CAF NNL 6 NNL CAG CAG C 0 1 Y N N 9.233 -42.062 -13.100 -5.824 -0.591 0.000 CAG NNL 7 NNL CAH CAH C 0 1 Y N N 10.250 -43.731 -16.677 -2.178 1.228 -0.001 CAH NNL 8 NNL CAI CAI C 0 1 N N N 8.525 -42.574 -18.877 0.116 -0.422 -0.000 CAI NNL 9 NNL CAJ CAJ C 0 1 N N N 7.864 -41.424 -19.667 1.142 -1.557 -0.000 CAJ NNL 10 NNL NAK NAK N 0 1 Y N N 8.264 -41.259 -13.541 -5.430 -1.840 -0.000 NAK NNL 11 NNL NAL NAL N 0 1 Y N N 8.117 -41.369 -14.748 -4.144 -1.900 0.001 NAL NNL 12 NNL NAM NAM N 0 1 Y N N 10.625 -43.587 -14.294 -4.510 1.567 0.000 NAM NNL 13 NNL NAN NAN N 0 1 N N N 8.430 -42.244 -17.441 -1.236 -0.986 -0.000 NAN NNL 14 NNL CAO CAO C 0 1 Y N N 8.637 -42.008 -23.935 5.086 0.086 0.000 CAO NNL 15 NNL CAP CAP C 0 1 Y N N 10.962 -44.146 -15.520 -3.299 2.062 -0.000 CAP NNL 16 NNL CAQ CAQ C 0 1 Y N N 8.134 -41.630 -21.177 2.533 -0.977 0.000 CAQ NNL 17 NNL CAR CAR C 0 1 Y N N 9.220 -42.750 -16.493 -2.340 -0.143 -0.001 CAR NNL 18 NNL CAS CAS C 0 1 Y N N 8.976 -42.250 -15.213 -3.651 -0.673 -0.000 CAS NNL 19 NNL NAT NAT N 0 1 Y N N 9.726 -42.728 -14.136 -4.721 0.187 0.000 NAT NNL 20 NNL HAA HAA H 0 1 N N N 12.540 -45.385 -14.590 -3.065 3.918 -1.028 HAA NNL 21 NNL HAAA HAAA H 0 0 N N N 11.730 -46.166 -15.990 -3.948 4.029 0.514 HAAA NNL 22 NNL HAAB HAAB H 0 0 N N N 12.922 -44.850 -16.262 -2.182 3.805 0.514 HAAB NNL 23 NNL HAC HAC H 0 1 N N N 7.602 -43.897 -23.694 4.943 0.032 2.134 HAC NNL 24 NNL HAD HAD H 0 1 N N N 9.602 -40.069 -23.859 4.945 0.027 -2.133 HAD NNL 25 NNL HAE HAE H 0 1 N N N 7.156 -43.559 -21.274 2.672 -0.919 2.132 HAE NNL 26 NNL HAF HAF H 0 1 N N N 9.198 -39.756 -21.417 2.672 -0.920 -2.132 HAF NNL 27 NNL HAG HAG H 0 1 N N N 9.560 -42.154 -12.075 -6.848 -0.245 -0.004 HAG NNL 28 NNL HAH HAH H 0 1 N N N 10.474 -44.136 -17.653 -1.187 1.655 -0.001 HAH NNL 29 NNL HAI HAI H 0 1 N N N 7.999 -43.519 -19.080 0.254 0.192 0.890 HAI NNL 30 NNL HAIA HAIA H 0 0 N N N 9.581 -42.672 -19.170 0.254 0.192 -0.890 HAIA NNL 31 NNL HAJ HAJ H 0 1 N N N 6.780 -41.426 -19.483 1.005 -2.171 0.890 HAJ NNL 32 NNL HAJA HAJA H 0 0 N N N 8.289 -40.462 -19.344 1.005 -2.172 -0.890 HAJA NNL 33 NNL HNAN HNAN H 0 0 N N N 8.546 -41.252 -17.385 -1.360 -1.948 -0.000 HNAN NNL 34 # 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 NNL CAA CAP SING N N 1 NNL CL CAO SING N N 2 NNL CAC CAE DOUB Y N 3 NNL CAC CAO SING Y N 4 NNL CAD CAF SING Y N 5 NNL CAD CAO DOUB Y N 6 NNL CAE CAQ SING Y N 7 NNL CAF CAQ DOUB Y N 8 NNL CAG NAK DOUB Y N 9 NNL CAG NAT SING Y N 10 NNL CAH CAP SING Y N 11 NNL CAH CAR DOUB Y N 12 NNL CAI CAJ SING N N 13 NNL CAI NAN SING N N 14 NNL CAJ CAQ SING N N 15 NNL NAK NAL SING Y N 16 NNL NAL CAS DOUB Y N 17 NNL NAM CAP DOUB Y N 18 NNL NAM NAT SING Y N 19 NNL NAN CAR SING N N 20 NNL CAR CAS SING Y N 21 NNL CAS NAT SING Y N 22 NNL CAA HAA SING N N 23 NNL CAA HAAA SING N N 24 NNL CAA HAAB SING N N 25 NNL CAC HAC SING N N 26 NNL CAD HAD SING N N 27 NNL CAE HAE SING N N 28 NNL CAF HAF SING N N 29 NNL CAG HAG SING N N 30 NNL CAH HAH SING N N 31 NNL CAI HAI SING N N 32 NNL CAI HAIA SING N N 33 NNL CAJ HAJ SING N N 34 NNL CAJ HAJA SING N N 35 NNL NAN HNAN SING N N 36 # 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 NNL SMILES ACDLabs 12.01 "Clc1ccc(cc1)CCNc2c3nncn3nc(c2)C" NNL InChI InChI 1.03 "InChI=1S/C14H14ClN5/c1-10-8-13(14-18-17-9-20(14)19-10)16-7-6-11-2-4-12(15)5-3-11/h2-5,8-9,16H,6-7H2,1H3" NNL InChIKey InChI 1.03 ANMSXJNKBNFCTH-UHFFFAOYSA-N NNL SMILES_CANONICAL CACTVS 3.370 "Cc1cc(NCCc2ccc(Cl)cc2)c3nncn3n1" NNL SMILES CACTVS 3.370 "Cc1cc(NCCc2ccc(Cl)cc2)c3nncn3n1" NNL SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1cc(c2nncn2n1)NCCc3ccc(cc3)Cl" NNL SMILES "OpenEye OEToolkits" 1.7.6 "Cc1cc(c2nncn2n1)NCCc3ccc(cc3)Cl" # 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 NNL "SYSTEMATIC NAME" ACDLabs 12.01 "N-[2-(4-chlorophenyl)ethyl]-6-methyl[1,2,4]triazolo[4,3-b]pyridazin-8-amine" NNL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[2-(4-chlorophenyl)ethyl]-6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-8-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 NNL "Create component" 2010-09-30 PDBJ NNL "Modify aromatic_flag" 2011-06-04 RCSB NNL "Modify descriptor" 2011-06-04 RCSB NNL "Modify atom id" 2012-02-27 PDBJ #