data_539 # _chem_comp.id 539 _chem_comp.name "6,7-dichloro-N-cyclopentyl-4-(pyridin-4-yl)phthalazin-1-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H16 Cl2 N4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-07-21 _chem_comp.pdbx_modified_date 2017-01-20 _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 359.252 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 539 _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 5CPR _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # 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 539 C5 C1 C 0 1 Y N N -3.874 -14.364 24.441 0.591 1.885 -0.037 C5 539 1 539 C6 C2 C 0 1 Y N N -3.660 -15.461 25.272 0.488 0.491 -0.088 C6 539 2 539 C7 C3 C 0 1 Y N N -3.367 -16.696 24.730 -0.792 -0.118 -0.050 C7 539 3 539 C8 C4 C 0 1 Y N N -3.096 -17.714 25.630 -0.850 -1.534 -0.103 C8 539 4 539 C10 C5 C 0 1 Y N N -1.936 -19.390 24.174 -3.233 -1.785 -0.834 C10 539 5 539 N12 N1 N 0 1 Y N N -1.867 -21.730 24.746 -4.558 -3.540 -0.012 N12 539 6 539 C13 C6 C 0 1 Y N N -2.588 -21.402 25.828 -3.565 -3.999 0.726 C13 539 7 539 C17 C7 C 0 1 Y N N -3.678 -15.367 26.654 1.617 -0.355 -0.177 C17 539 8 539 C20 C8 C 0 1 N N N -2.857 -12.924 28.965 5.257 0.025 -0.955 C20 539 9 539 C21 C9 C 0 1 N N N -3.650 -11.656 29.132 6.491 -0.748 -0.443 C21 539 10 539 C22 C10 C 0 1 N N N -5.108 -12.022 29.174 6.065 -1.441 0.863 C22 539 11 539 C24 C11 C 0 1 Y N N -3.357 -16.844 23.347 -1.935 0.680 0.039 C24 539 12 539 C14 C12 C 0 1 Y N N -3.005 -20.121 26.144 -2.338 -3.368 0.733 C14 539 13 539 C11 C13 C 0 1 Y N N -1.575 -20.702 23.936 -4.427 -2.473 -0.776 C11 539 14 539 C9 C14 C 0 1 Y N N -2.680 -19.072 25.296 -2.153 -2.236 -0.068 C9 539 15 539 C2 C15 C 0 1 Y N N -3.621 -15.778 22.509 -1.802 2.039 0.087 C2 539 16 539 C3 C16 C 0 1 Y N N -3.848 -14.534 23.066 -0.544 2.638 0.054 C3 539 17 539 C23 C17 C 0 1 N N N -5.194 -13.532 29.093 4.587 -1.066 1.099 C23 539 18 539 C19 C18 C 0 1 N N N -3.840 -14.027 28.633 4.055 -0.710 -0.311 C19 539 19 539 N15 N2 N 0 1 Y N N -3.186 -17.548 26.960 0.279 -2.216 -0.186 N15 539 20 539 N16 N3 N 0 1 Y N N -3.456 -16.421 27.457 1.434 -1.664 -0.220 N16 539 21 539 N18 N4 N 0 1 N N N -3.931 -14.098 27.188 2.893 0.178 -0.219 N18 539 22 539 CL1 CL1 CL 0 0 N N N -3.657 -16.053 20.793 -3.221 3.033 0.204 CL1 539 23 539 CL4 CL2 CL 0 0 N N N -4.119 -13.183 22.042 -0.419 4.369 0.118 CL4 539 24 539 H1 H1 H 0 1 N N N -4.059 -13.388 24.865 1.560 2.361 -0.065 H1 539 25 539 H2 H2 H 0 1 N N N -1.638 -18.614 23.485 -3.132 -0.914 -1.465 H2 539 26 539 H3 H3 H 0 1 N N N -2.864 -22.198 26.504 -3.716 -4.876 1.337 H3 539 27 539 H4 H4 H 0 1 N N N -2.325 -13.162 29.898 5.293 1.062 -0.622 H4 539 28 539 H5 H5 H 0 1 N N N -2.130 -12.809 28.148 5.200 -0.025 -2.042 H5 539 29 539 H6 H6 H 0 1 N N N -3.363 -11.157 30.069 6.796 -1.492 -1.179 H6 539 30 539 H7 H7 H 0 1 N N N -3.459 -10.982 28.284 7.310 -0.056 -0.249 H7 539 31 539 H8 H8 H 0 1 N N N -5.635 -11.568 28.322 6.163 -2.522 0.761 H8 539 32 539 H9 H9 H 0 1 N N N -5.558 -11.669 30.113 6.678 -1.087 1.691 H9 539 33 539 H10 H10 H 0 1 N N N -3.138 -17.812 22.920 -2.915 0.228 0.068 H10 539 34 539 H11 H11 H 0 1 N N N -3.578 -19.940 27.042 -1.529 -3.749 1.339 H11 539 35 539 H12 H12 H 0 1 N N N -1.019 -20.915 23.035 -5.267 -2.132 -1.364 H12 539 36 539 H13 H13 H 0 1 N N N -5.970 -13.828 28.372 4.040 -1.913 1.511 H13 539 37 539 H14 H14 H 0 1 N N N -5.434 -13.951 30.082 4.514 -0.206 1.765 H14 539 38 539 H15 H15 H 0 1 N N N -3.565 -14.985 29.100 3.810 -1.612 -0.871 H15 539 39 539 H16 H16 H 0 1 N N N -3.267 -13.458 26.801 3.019 1.139 -0.187 H16 539 40 # 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 539 CL1 C2 SING N N 1 539 CL4 C3 SING N N 2 539 C2 C3 DOUB Y N 3 539 C2 C24 SING Y N 4 539 C3 C5 SING Y N 5 539 C24 C7 DOUB Y N 6 539 C11 C10 DOUB Y N 7 539 C11 N12 SING Y N 8 539 C10 C9 SING Y N 9 539 C5 C6 DOUB Y N 10 539 C7 C6 SING Y N 11 539 C7 C8 SING Y N 12 539 N12 C13 DOUB Y N 13 539 C6 C17 SING Y N 14 539 C9 C8 SING N N 15 539 C9 C14 DOUB Y N 16 539 C8 N15 DOUB Y N 17 539 C13 C14 SING Y N 18 539 C17 N18 SING N N 19 539 C17 N16 DOUB Y N 20 539 N15 N16 SING Y N 21 539 N18 C19 SING N N 22 539 C19 C20 SING N N 23 539 C19 C23 SING N N 24 539 C20 C21 SING N N 25 539 C23 C22 SING N N 26 539 C21 C22 SING N N 27 539 C5 H1 SING N N 28 539 C10 H2 SING N N 29 539 C13 H3 SING N N 30 539 C20 H4 SING N N 31 539 C20 H5 SING N N 32 539 C21 H6 SING N N 33 539 C21 H7 SING N N 34 539 C22 H8 SING N N 35 539 C22 H9 SING N N 36 539 C24 H10 SING N N 37 539 C14 H11 SING N N 38 539 C11 H12 SING N N 39 539 C23 H13 SING N N 40 539 C23 H14 SING N N 41 539 C19 H15 SING N N 42 539 N18 H16 SING N N 43 # 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 539 SMILES ACDLabs 12.01 "c3c2c(NC1CCCC1)nnc(c2cc(c3Cl)Cl)c4ccncc4" 539 InChI InChI 1.03 "InChI=1S/C18H16Cl2N4/c19-15-9-13-14(10-16(15)20)18(22-12-3-1-2-4-12)24-23-17(13)11-5-7-21-8-6-11/h5-10,12H,1-4H2,(H,22,24)" 539 InChIKey InChI 1.03 ABGOSOMRWSYAOB-UHFFFAOYSA-N 539 SMILES_CANONICAL CACTVS 3.385 "Clc1cc2c(NC3CCCC3)nnc(c4ccncc4)c2cc1Cl" 539 SMILES CACTVS 3.385 "Clc1cc2c(NC3CCCC3)nnc(c4ccncc4)c2cc1Cl" 539 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cnccc1c2c3cc(c(cc3c(nn2)NC4CCCC4)Cl)Cl" 539 SMILES "OpenEye OEToolkits" 1.9.2 "c1cnccc1c2c3cc(c(cc3c(nn2)NC4CCCC4)Cl)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 539 "SYSTEMATIC NAME" ACDLabs 12.01 "6,7-dichloro-N-cyclopentyl-4-(pyridin-4-yl)phthalazin-1-amine" 539 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "6,7-bis(chloranyl)-N-cyclopentyl-4-pyridin-4-yl-phthalazin-1-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 539 "Create component" 2015-07-21 RCSB 539 "Initial release" 2017-01-25 RCSB #