data_BOJ # _chem_comp.id BOJ _chem_comp.name "5-(4-phenylpiperazin-1-yl)-6-propylpyrimidine-2,4-diamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H24 N6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-08-17 _chem_comp.pdbx_modified_date 2018-08-17 _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 312.413 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BOJ _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 6AOI _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 BOJ C15 C1 C 0 1 Y N N 36.487 100.623 -74.414 -5.740 0.189 1.130 C15 BOJ 1 BOJ C1 C2 C 0 1 N N N 33.687 95.956 -71.950 2.261 -2.891 0.645 C1 BOJ 2 BOJ C2 C3 C 0 1 N N N 32.945 97.260 -72.230 2.393 -2.104 -0.661 C2 BOJ 3 BOJ C3 C4 C 0 1 Y N N 31.460 96.995 -72.220 2.833 -0.696 -0.356 C3 BOJ 4 BOJ C8 C5 C 0 1 N N N 32.246 100.664 -74.711 -1.574 -0.183 1.090 C8 BOJ 5 BOJ C4 C6 C 0 1 Y N N 30.598 97.700 -73.059 1.896 0.297 -0.120 C4 BOJ 6 BOJ C5 C7 C 0 1 Y N N 29.229 97.412 -73.026 2.352 1.592 0.159 C5 BOJ 7 BOJ C6 C8 C 0 1 Y N N 29.631 95.801 -71.351 4.523 0.842 -0.044 C6 BOJ 8 BOJ C7 C9 C 0 1 N N N 31.594 99.969 -73.509 -0.097 0.213 1.157 C7 BOJ 9 BOJ C9 C10 C 0 1 N N N 32.441 98.483 -75.988 -1.631 0.424 -1.252 C9 BOJ 10 BOJ N3 N1 N 0 1 N N N 28.371 98.086 -73.843 1.452 2.619 0.402 N3 BOJ 11 BOJ N N2 N 0 1 Y N N 28.768 96.465 -72.166 3.661 1.820 0.187 N BOJ 12 BOJ N2 N3 N 0 1 N N N 29.170 94.862 -70.493 5.882 1.117 -0.005 N2 BOJ 13 BOJ N1 N4 N 0 1 Y N N 30.959 96.059 -71.379 4.123 -0.393 -0.305 N1 BOJ 14 BOJ C C11 C 0 1 N N N 35.180 96.225 -71.791 1.814 -4.321 0.336 C BOJ 15 BOJ N4 N5 N 0 1 N N N 31.087 98.667 -73.961 0.521 0.012 -0.161 N4 BOJ 16 BOJ C10 C12 C 0 1 N N N 31.051 98.318 -75.380 -0.154 0.820 -1.186 C10 BOJ 17 BOJ N5 N6 N 0 1 N N N 33.060 99.610 -75.305 -2.250 0.625 0.065 N5 BOJ 18 BOJ C11 C13 C 0 1 Y N N 34.448 99.620 -75.194 -3.617 0.342 0.025 C11 BOJ 19 BOJ C16 C14 C 0 1 Y N N 35.094 100.665 -74.527 -4.388 0.471 1.173 C16 BOJ 20 BOJ C14 C15 C 0 1 Y N N 37.214 99.552 -74.963 -6.324 -0.226 -0.053 C14 BOJ 21 BOJ C13 C16 C 0 1 Y N N 36.565 98.511 -75.635 -5.558 -0.355 -1.197 C13 BOJ 22 BOJ C12 C17 C 0 1 Y N N 35.176 98.551 -75.741 -4.207 -0.070 -1.163 C12 BOJ 23 BOJ H1 H1 H 0 1 N N N 37.008 101.418 -73.902 -6.340 0.289 2.022 H1 BOJ 24 BOJ H2 H2 H 0 1 N N N 33.298 95.508 -71.024 3.224 -2.914 1.155 H2 BOJ 25 BOJ H3 H3 H 0 1 N N N 33.530 95.261 -72.788 1.522 -2.410 1.286 H3 BOJ 26 BOJ H4 H4 H 0 1 N N N 33.243 97.649 -73.215 3.132 -2.586 -1.301 H4 BOJ 27 BOJ H5 H5 H 0 1 N N N 33.193 97.999 -71.453 1.430 -2.082 -1.170 H5 BOJ 28 BOJ H6 H6 H 0 1 N N N 32.871 101.509 -74.387 -1.656 -1.239 0.832 H6 BOJ 29 BOJ H7 H7 H 0 1 N N N 31.485 101.022 -75.420 -2.042 -0.008 2.059 H7 BOJ 30 BOJ H8 H8 H 0 1 N N N 32.338 99.824 -72.712 -0.014 1.262 1.441 H8 BOJ 31 BOJ H9 H9 H 0 1 N N N 30.764 100.582 -73.128 0.412 -0.405 1.896 H9 BOJ 32 BOJ H10 H10 H 0 1 N N N 33.035 97.571 -75.831 -2.140 1.043 -1.991 H10 BOJ 33 BOJ H11 H11 H 0 1 N N N 32.362 98.688 -77.066 -1.714 -0.625 -1.536 H11 BOJ 34 BOJ H12 H12 H 0 1 N N N 27.437 97.764 -73.685 0.504 2.426 0.477 H12 BOJ 35 BOJ H13 H13 H 0 1 N N N 28.424 99.065 -73.647 1.770 3.531 0.496 H13 BOJ 36 BOJ H14 H14 H 0 1 N N N 28.178 94.782 -70.587 6.189 2.017 0.189 H14 BOJ 37 BOJ H15 H15 H 0 1 N N N 29.596 93.982 -70.702 6.525 0.411 -0.173 H15 BOJ 38 BOJ H16 H16 H 0 1 N N N 35.704 95.279 -71.590 0.850 -4.298 -0.174 H16 BOJ 39 BOJ H17 H17 H 0 1 N N N 35.573 96.672 -72.716 2.552 -4.802 -0.305 H17 BOJ 40 BOJ H18 H18 H 0 1 N N N 35.340 96.918 -70.952 1.719 -4.881 1.266 H18 BOJ 41 BOJ H19 H19 H 0 1 N N N 30.344 98.980 -75.901 0.314 0.645 -2.154 H19 BOJ 42 BOJ H20 H20 H 0 1 N N N 30.725 97.273 -75.491 -0.072 1.876 -0.928 H20 BOJ 43 BOJ H21 H21 H 0 1 N N N 34.530 101.486 -74.109 -3.932 0.791 2.098 H21 BOJ 44 BOJ H22 H22 H 0 1 N N N 38.289 99.533 -74.864 -7.380 -0.449 -0.083 H22 BOJ 45 BOJ H23 H23 H 0 1 N N N 37.128 97.694 -76.062 -6.018 -0.679 -2.120 H23 BOJ 46 BOJ H24 H24 H 0 1 N N N 34.655 97.753 -76.248 -3.610 -0.171 -2.057 H24 BOJ 47 # 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 BOJ C9 C10 SING N N 1 BOJ C9 N5 SING N N 2 BOJ C12 C13 DOUB Y N 3 BOJ C12 C11 SING Y N 4 BOJ C13 C14 SING Y N 5 BOJ C10 N4 SING N N 6 BOJ N5 C11 SING N N 7 BOJ N5 C8 SING N N 8 BOJ C11 C16 DOUB Y N 9 BOJ C14 C15 DOUB Y N 10 BOJ C8 C7 SING N N 11 BOJ C16 C15 SING Y N 12 BOJ N4 C7 SING N N 13 BOJ N4 C4 SING N N 14 BOJ N3 C5 SING N N 15 BOJ C4 C5 DOUB Y N 16 BOJ C4 C3 SING Y N 17 BOJ C5 N SING Y N 18 BOJ C2 C3 SING N N 19 BOJ C2 C1 SING N N 20 BOJ C3 N1 DOUB Y N 21 BOJ N C6 DOUB Y N 22 BOJ C1 C SING N N 23 BOJ N1 C6 SING Y N 24 BOJ C6 N2 SING N N 25 BOJ C15 H1 SING N N 26 BOJ C1 H2 SING N N 27 BOJ C1 H3 SING N N 28 BOJ C2 H4 SING N N 29 BOJ C2 H5 SING N N 30 BOJ C8 H6 SING N N 31 BOJ C8 H7 SING N N 32 BOJ C7 H8 SING N N 33 BOJ C7 H9 SING N N 34 BOJ C9 H10 SING N N 35 BOJ C9 H11 SING N N 36 BOJ N3 H12 SING N N 37 BOJ N3 H13 SING N N 38 BOJ N2 H14 SING N N 39 BOJ N2 H15 SING N N 40 BOJ C H16 SING N N 41 BOJ C H17 SING N N 42 BOJ C H18 SING N N 43 BOJ C10 H19 SING N N 44 BOJ C10 H20 SING N N 45 BOJ C16 H21 SING N N 46 BOJ C14 H22 SING N N 47 BOJ C13 H23 SING N N 48 BOJ C12 H24 SING N N 49 # 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 BOJ SMILES ACDLabs 12.01 "c3cc(N2CCN(c1c(CCC)nc(N)nc1N)CC2)ccc3" BOJ InChI InChI 1.03 "InChI=1S/C17H24N6/c1-2-6-14-15(16(18)21-17(19)20-14)23-11-9-22(10-12-23)13-7-4-3-5-8-13/h3-5,7-8H,2,6,9-12H2,1H3,(H4,18,19,20,21)" BOJ InChIKey InChI 1.03 NVJSDHWZOFXFSJ-UHFFFAOYSA-N BOJ SMILES_CANONICAL CACTVS 3.385 "CCCc1nc(N)nc(N)c1N2CCN(CC2)c3ccccc3" BOJ SMILES CACTVS 3.385 "CCCc1nc(N)nc(N)c1N2CCN(CC2)c3ccccc3" BOJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCc1c(c(nc(n1)N)N)N2CCN(CC2)c3ccccc3" BOJ SMILES "OpenEye OEToolkits" 2.0.6 "CCCc1c(c(nc(n1)N)N)N2CCN(CC2)c3ccccc3" # 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 BOJ "SYSTEMATIC NAME" ACDLabs 12.01 "5-(4-phenylpiperazin-1-yl)-6-propylpyrimidine-2,4-diamine" BOJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "5-(4-phenylpiperazin-1-yl)-6-propyl-pyrimidine-2,4-diamine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BOJ "Create component" 2017-08-17 RCSB BOJ "Initial release" 2018-08-22 RCSB #