data_30J # _chem_comp.id 30J _chem_comp.name "6-[(2R)-4-(4-benzyl-7-chlorophthalazin-1-yl)-2-methylpiperazin-1-yl]pyridine-3-carbonitrile" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H23 Cl N6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-05-12 _chem_comp.pdbx_modified_date 2014-05-16 _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 454.954 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 30J _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 4Q6R _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 30J C2 C2 C 0 1 Y N N 34.988 15.870 24.216 -2.140 3.084 0.269 C2 30J 1 30J C3 C3 C 0 1 Y N N 34.402 14.701 23.777 -1.230 2.086 0.070 C3 30J 2 30J C42 C42 C 0 1 Y N N 31.634 9.169 24.387 4.628 -0.879 -0.031 C42 30J 3 30J C44 C44 C 0 1 Y N N 30.510 7.233 23.788 6.628 0.179 -0.488 C44 30J 4 30J C46 C46 C 0 1 Y N N 30.948 6.597 24.935 7.292 -0.605 0.457 C46 30J 5 30J C47 C47 C 0 1 Y N N 31.751 7.269 25.831 6.567 -1.568 1.175 C47 30J 6 30J C49 C49 C 0 1 Y N N 32.087 8.574 25.549 5.227 -1.695 0.927 C49 30J 7 30J C51 C51 C 0 1 N N N 30.583 5.241 25.163 8.694 -0.428 0.691 C51 30J 8 30J C53 C53 C 0 1 N N N 32.152 11.979 25.907 3.047 1.373 -0.827 C53 30J 9 30J C11 C11 C 0 1 Y N N 36.029 16.245 22.122 -3.947 1.695 -0.481 C11 30J 10 30J C13 C13 C 0 1 Y N N 35.786 16.638 23.406 -3.492 2.888 -0.002 C13 30J 11 30J C15 C15 C 0 1 N N N 36.576 15.451 19.435 -4.879 -0.885 -1.514 C15 30J 12 30J C18 C18 C 0 1 Y N N 37.983 14.903 19.650 -5.568 -1.432 -0.291 C18 30J 13 30J C19 C19 C 0 1 Y N N 39.075 15.744 19.660 -6.171 -0.571 0.606 C19 30J 14 30J C21 C21 C 0 1 Y N N 40.346 15.242 19.869 -6.803 -1.073 1.729 C21 30J 15 30J C23 C23 C 0 1 Y N N 40.537 13.884 20.071 -6.832 -2.437 1.954 C23 30J 16 30J C25 C25 C 0 1 Y N N 39.452 13.035 20.077 -6.229 -3.298 1.056 C25 30J 17 30J C27 C27 C 0 1 Y N N 38.186 13.549 19.867 -5.601 -2.796 -0.068 C27 30J 18 30J C30 C30 C 0 1 N N N 33.779 12.037 23.987 1.358 -0.284 -1.630 C30 30J 19 30J CL1 CL1 CL 0 0 N N N 34.721 16.446 25.809 -1.604 4.619 0.878 CL1 30J 20 30J C5 C5 C 0 1 Y N N 34.636 14.305 22.482 -1.663 0.850 -0.420 C5 30J 21 30J C6 C6 C 0 1 Y N N 34.084 13.153 21.948 -0.783 -0.232 -0.654 C6 30J 22 30J N7 N7 N 0 1 Y N N 34.367 12.820 20.706 -1.278 -1.365 -1.119 N7 30J 23 30J N8 N8 N 0 1 Y N N 35.142 13.566 19.957 -2.522 -1.536 -1.371 N8 30J 24 30J C9 C9 C 0 1 Y N N 35.678 14.680 20.382 -3.433 -0.607 -1.195 C9 30J 25 30J C10 C10 C 0 1 Y N N 35.445 15.083 21.668 -3.040 0.652 -0.703 C10 30J 26 30J N29 N29 N 0 1 N N N 33.336 12.298 22.636 0.573 -0.106 -0.400 N29 30J 27 30J C33 C33 C 0 1 N N R 32.911 11.136 24.871 2.840 -0.059 -1.323 C33 30J 28 30J N35 N35 N 0 1 N N N 31.935 10.432 24.090 3.272 -1.005 -0.285 N35 30J 29 30J C36 C36 C 0 1 N N N 31.254 11.098 23.005 2.487 -0.827 0.945 C36 30J 30 30J C39 C39 C 0 1 N N N 32.257 11.615 21.982 1.005 -1.052 0.638 C39 30J 31 30J N43 N43 N 0 1 Y N N 30.863 8.492 23.550 5.338 0.020 -0.700 N43 30J 32 30J N52 N52 N 0 1 N N N 30.323 4.138 25.324 9.806 -0.288 0.876 N52 30J 33 30J H1 H1 H 0 1 N N N 33.777 14.113 24.433 -0.185 2.249 0.288 H1 30J 34 30J H2 H2 H 0 1 N N N 29.881 6.707 23.085 7.175 0.924 -1.047 H2 30J 35 30J H3 H3 H 0 1 N N N 32.107 6.786 26.729 7.053 -2.189 1.913 H3 30J 36 30J H4 H4 H 0 1 N N N 32.705 9.133 26.236 4.638 -2.421 1.469 H4 30J 37 30J H5 H5 H 0 1 N N N 31.533 11.320 26.534 2.461 1.532 0.078 H5 30J 38 30J H6 H6 H 0 1 N N N 32.872 12.518 26.540 4.103 1.533 -0.608 H6 30J 39 30J H7 H7 H 0 1 N N N 31.507 12.703 25.388 2.725 2.075 -1.596 H7 30J 40 30J H8 H8 H 0 1 N N N 36.665 16.832 21.476 -4.998 1.556 -0.687 H8 30J 41 30J H9 H9 H 0 1 N N N 36.221 17.552 23.784 -4.191 3.693 0.169 H9 30J 42 30J H10 H10 H 0 1 N N N 36.545 16.526 19.668 -4.939 -1.614 -2.322 H10 30J 43 30J H11 H11 H 0 1 N N N 36.259 15.292 18.394 -5.367 0.040 -1.822 H11 30J 44 30J H12 H12 H 0 1 N N N 38.937 16.804 19.503 -6.149 0.495 0.431 H12 30J 45 30J H13 H13 H 0 1 N N N 41.194 15.911 19.875 -7.274 -0.400 2.430 H13 30J 46 30J H14 H14 H 0 1 N N N 41.532 13.493 20.223 -7.324 -2.829 2.831 H14 30J 47 30J H15 H15 H 0 1 N N N 39.589 11.977 20.244 -6.251 -4.363 1.232 H15 30J 48 30J H16 H16 H 0 1 N N N 37.337 12.881 19.872 -5.133 -3.469 -0.771 H16 30J 49 30J H17 H17 H 0 1 N N N 34.772 11.569 23.920 1.214 -1.295 -2.010 H17 30J 50 30J H18 H18 H 0 1 N N N 33.865 13.008 24.496 1.028 0.436 -2.379 H18 30J 51 30J H19 H19 H 0 1 N N N 33.561 10.423 25.400 3.427 -0.218 -2.228 H19 30J 52 30J H20 H20 H 0 1 N N N 30.677 11.944 23.405 2.817 -1.547 1.694 H20 30J 53 30J H21 H21 H 0 1 N N N 30.572 10.387 22.516 2.631 0.184 1.325 H21 30J 54 30J H22 H22 H 0 1 N N N 31.750 12.311 21.298 0.418 -0.892 1.543 H22 30J 55 30J H23 H23 H 0 1 N N N 32.660 10.767 21.409 0.857 -2.072 0.284 H23 30J 56 # 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 30J C15 C18 SING N N 1 30J C15 C9 SING N N 2 30J C18 C19 DOUB Y N 3 30J C18 C27 SING Y N 4 30J C19 C21 SING Y N 5 30J C27 C25 DOUB Y N 6 30J C21 C23 DOUB Y N 7 30J N8 C9 DOUB Y N 8 30J N8 N7 SING Y N 9 30J C23 C25 SING Y N 10 30J C9 C10 SING Y N 11 30J N7 C6 DOUB Y N 12 30J C10 C11 DOUB Y N 13 30J C10 C5 SING Y N 14 30J C6 C5 SING Y N 15 30J C6 N29 SING N N 16 30J C39 N29 SING N N 17 30J C39 C36 SING N N 18 30J C11 C13 SING Y N 19 30J C5 C3 DOUB Y N 20 30J N29 C30 SING N N 21 30J C36 N35 SING N N 22 30J C13 C2 DOUB Y N 23 30J N43 C44 DOUB Y N 24 30J N43 C42 SING Y N 25 30J C3 C2 SING Y N 26 30J C44 C46 SING Y N 27 30J C30 C33 SING N N 28 30J N35 C42 SING N N 29 30J N35 C33 SING N N 30 30J C2 CL1 SING N N 31 30J C42 C49 DOUB Y N 32 30J C33 C53 SING N N 33 30J C46 C51 SING N N 34 30J C46 C47 DOUB Y N 35 30J C51 N52 TRIP N N 36 30J C49 C47 SING Y N 37 30J C3 H1 SING N N 38 30J C44 H2 SING N N 39 30J C47 H3 SING N N 40 30J C49 H4 SING N N 41 30J C53 H5 SING N N 42 30J C53 H6 SING N N 43 30J C53 H7 SING N N 44 30J C11 H8 SING N N 45 30J C13 H9 SING N N 46 30J C15 H10 SING N N 47 30J C15 H11 SING N N 48 30J C19 H12 SING N N 49 30J C21 H13 SING N N 50 30J C23 H14 SING N N 51 30J C25 H15 SING N N 52 30J C27 H16 SING N N 53 30J C30 H17 SING N N 54 30J C30 H18 SING N N 55 30J C33 H19 SING N N 56 30J C36 H20 SING N N 57 30J C36 H21 SING N N 58 30J C39 H22 SING N N 59 30J C39 H23 SING N N 60 # 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 30J SMILES ACDLabs 12.01 "Clc1cc4c(cc1)c(nnc4N3CC(N(c2ncc(C#N)cc2)CC3)C)Cc5ccccc5" 30J InChI InChI 1.03 "InChI=1S/C26H23ClN6/c1-18-17-32(11-12-33(18)25-10-7-20(15-28)16-29-25)26-23-14-21(27)8-9-22(23)24(30-31-26)13-19-5-3-2-4-6-19/h2-10,14,16,18H,11-13,17H2,1H3/t18-/m1/s1" 30J InChIKey InChI 1.03 XUZUIICAPXZZDU-GOSISDBHSA-N 30J SMILES_CANONICAL CACTVS 3.385 "C[C@@H]1CN(CCN1c2ccc(cn2)C#N)c3nnc(Cc4ccccc4)c5ccc(Cl)cc35" 30J SMILES CACTVS 3.385 "C[CH]1CN(CCN1c2ccc(cn2)C#N)c3nnc(Cc4ccccc4)c5ccc(Cl)cc35" 30J SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@@H]1CN(CCN1c2ccc(cn2)C#N)c3c4cc(ccc4c(nn3)Cc5ccccc5)Cl" 30J SMILES "OpenEye OEToolkits" 1.7.6 "CC1CN(CCN1c2ccc(cn2)C#N)c3c4cc(ccc4c(nn3)Cc5ccccc5)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 30J "SYSTEMATIC NAME" ACDLabs 12.01 "6-[(2R)-4-(4-benzyl-7-chlorophthalazin-1-yl)-2-methylpiperazin-1-yl]pyridine-3-carbonitrile" 30J "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "6-[(2R)-4-[7-chloranyl-4-(phenylmethyl)phthalazin-1-yl]-2-methyl-piperazin-1-yl]pyridine-3-carbonitrile" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 30J "Create component" 2014-05-12 RCSB 30J "Initial release" 2014-05-21 RCSB #