data_519 # _chem_comp.id 519 _chem_comp.name "1-(trans-4-{[7-oxo-8-(propan-2-yl)-7,8-dihydropyrido[2,3-d]pyrimidin-2-yl]amino}cyclohexyl)-3-propan-2-ylurea" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H30 N6 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-03-13 _chem_comp.pdbx_modified_date 2015-05-01 _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 386.491 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 519 _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 4Y5H _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 519 C01 C1 C 0 1 N N N -4.765 -33.991 -28.912 -8.664 0.873 -1.259 C01 519 1 519 C02 C2 C 0 1 N N N -3.953 -33.543 -27.715 -8.391 0.323 0.143 C02 519 2 519 C03 C3 C 0 1 N N N -3.094 -34.646 -27.128 -9.578 -0.528 0.598 C03 519 3 519 N04 N1 N 0 1 N N N -3.193 -32.370 -28.008 -7.180 -0.501 0.117 N04 519 4 519 C05 C4 C 0 1 N N N -2.111 -32.317 -28.932 -5.969 0.075 0.247 C05 519 5 519 O06 O1 O 0 1 N N N -1.784 -33.321 -29.533 -5.881 1.280 0.386 O06 519 6 519 N07 N2 N 0 1 N N N -1.461 -31.046 -29.069 -4.855 -0.684 0.223 N07 519 7 519 C08 C5 C 0 1 N N N -0.361 -30.682 -29.943 -3.539 -0.057 0.364 C08 519 8 519 C09 C6 C 0 1 N N N 0.118 -31.786 -30.874 -3.057 0.433 -1.003 C09 519 9 519 C10 C7 C 0 1 N N N 1.184 -31.214 -31.779 -1.682 1.087 -0.855 C10 519 10 519 C11 C8 C 0 1 N N N 2.390 -30.831 -30.944 -0.688 0.065 -0.301 C11 519 11 519 C12 C9 C 0 1 N N N 2.031 -29.727 -29.959 -1.169 -0.425 1.066 C12 519 12 519 C13 C10 C 0 1 N N N 0.791 -30.073 -29.139 -2.544 -1.079 0.919 C13 519 13 519 N14 N3 N 0 1 N N N 3.514 -30.599 -31.818 0.629 0.692 -0.159 N14 519 14 519 C15 C11 C 0 1 Y N N 4.194 -29.391 -32.132 1.769 -0.085 -0.184 C15 519 15 519 N16 N4 N 0 1 Y N N 5.415 -29.562 -32.735 1.645 -1.398 -0.343 N16 519 16 519 C17 C12 C 0 1 Y N N 6.163 -28.498 -33.115 2.704 -2.187 -0.379 C17 519 17 519 C18 C13 C 0 1 Y N N 5.696 -27.197 -32.907 3.970 -1.607 -0.246 C18 519 18 519 C19 C14 C 0 1 N N N 6.528 -26.020 -33.335 5.193 -2.405 -0.275 C19 519 19 519 C20 C15 C 0 1 N N N 6.035 -24.674 -33.096 6.383 -1.764 -0.139 C20 519 20 519 C21 C16 C 0 1 N N N 4.721 -24.509 -32.460 6.420 -0.364 0.025 C21 519 21 519 O22 O2 O 0 1 N N N 4.354 -23.378 -32.313 7.498 0.190 0.146 O22 519 22 519 N23 N5 N 0 1 N N N 3.907 -25.645 -32.042 5.297 0.376 0.053 N23 519 23 519 C24 C17 C 0 1 N N N 2.637 -25.458 -31.403 5.394 1.828 0.226 C24 519 24 519 C25 C18 C 0 1 N N N 2.700 -25.944 -29.959 6.082 2.138 1.557 C25 519 25 519 C26 C19 C 0 1 N N N 1.511 -26.152 -32.128 6.211 2.425 -0.922 C26 519 26 519 C27 C20 C 0 1 Y N N 4.430 -27.028 -32.282 4.064 -0.208 -0.079 C27 519 27 519 N28 N6 N 0 1 Y N N 3.712 -28.141 -31.917 2.947 0.507 -0.054 N28 519 28 519 H011 H1 H 0 0 N N N -5.336 -34.894 -28.651 -7.818 1.479 -1.583 H011 519 29 519 H012 H2 H 0 0 N N N -5.460 -33.190 -29.204 -8.804 0.044 -1.953 H012 519 30 519 H013 H3 H 0 0 N N N -4.089 -34.214 -29.751 -9.564 1.486 -1.239 H013 519 31 519 H021 H4 H 0 0 N N N -4.680 -33.273 -26.935 -8.251 1.152 0.837 H021 519 32 519 H033 H5 H 0 0 N N N -2.533 -34.255 -26.266 -9.718 -1.356 -0.096 H033 519 33 519 H032 H6 H 0 0 N N N -3.737 -35.476 -26.801 -9.383 -0.919 1.596 H032 519 34 519 H031 H7 H 0 0 N N N -2.389 -35.007 -27.891 -10.479 0.086 0.617 H031 519 35 519 H041 H8 H 0 0 N N N -3.438 -31.526 -27.530 -7.250 -1.462 0.006 H041 519 36 519 H071 H9 H 0 0 N N N -1.812 -30.314 -28.485 -4.926 -1.645 0.112 H071 519 37 519 H081 H10 H 0 0 N N N -0.729 -29.877 -30.595 -3.610 0.788 1.049 H081 519 38 519 H091 H11 H 0 0 N N N -0.724 -32.155 -31.478 -2.986 -0.412 -1.687 H091 519 39 519 H092 H12 H 0 0 N N N 0.536 -32.615 -30.284 -3.766 1.161 -1.398 H092 519 40 519 H102 H13 H 0 0 N N N 0.793 -30.323 -32.292 -1.340 1.436 -1.829 H102 519 41 519 H101 H14 H 0 0 N N N 1.477 -31.967 -32.525 -1.754 1.933 -0.171 H101 519 42 519 H111 H15 H 0 0 N N N 2.633 -31.714 -30.335 -0.616 -0.780 -0.985 H111 519 43 519 H122 H16 H 0 0 N N N 2.878 -29.573 -29.274 -0.461 -1.153 1.461 H122 519 44 519 H121 H17 H 0 0 N N N 1.839 -28.800 -30.519 -1.241 0.421 1.751 H121 519 45 519 H132 H18 H 0 0 N N N 1.085 -30.794 -28.362 -2.887 -1.428 1.893 H132 519 46 519 H131 H19 H 0 0 N N N 0.426 -29.150 -28.664 -2.473 -1.924 0.234 H131 519 47 519 H141 H20 H 0 0 N N N 3.208 -30.944 -32.705 0.699 1.653 -0.048 H141 519 48 519 H171 H21 H 0 0 N N N 7.125 -28.656 -33.581 2.595 -3.254 -0.508 H171 519 49 519 H191 H22 H 0 0 N N N 7.483 -26.173 -33.816 5.152 -3.477 -0.401 H191 519 50 519 H201 H23 H 0 0 N N N 6.622 -23.813 -33.380 7.304 -2.328 -0.156 H201 519 51 519 H241 H24 H 0 0 N N N 2.409 -24.382 -31.381 4.394 2.261 0.224 H241 519 52 519 H251 H25 H 0 0 N N N 3.523 -25.435 -29.436 7.082 1.705 1.558 H251 519 53 519 H253 H26 H 0 0 N N N 1.749 -25.718 -29.454 6.154 3.218 1.685 H253 519 54 519 H252 H27 H 0 0 N N N 2.874 -27.030 -29.945 5.500 1.713 2.374 H252 519 55 519 H261 H28 H 0 0 N N N 0.566 -25.974 -31.594 5.720 2.204 -1.870 H261 519 56 519 H262 H29 H 0 0 N N N 1.434 -25.755 -33.151 6.282 3.505 -0.793 H262 519 57 519 H263 H30 H 0 0 N N N 1.712 -27.233 -32.168 7.211 1.991 -0.920 H263 519 58 # 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 519 C19 C20 DOUB N N 1 519 C19 C18 SING N N 2 519 C17 C18 DOUB Y N 3 519 C17 N16 SING Y N 4 519 C20 C21 SING N N 5 519 C18 C27 SING Y N 6 519 N16 C15 DOUB Y N 7 519 C21 O22 DOUB N N 8 519 C21 N23 SING N N 9 519 C27 N23 SING N N 10 519 C27 N28 DOUB Y N 11 519 C15 N28 SING Y N 12 519 C15 N14 SING N N 13 519 C26 C24 SING N N 14 519 N23 C24 SING N N 15 519 N14 C11 SING N N 16 519 C10 C11 SING N N 17 519 C10 C09 SING N N 18 519 C24 C25 SING N N 19 519 C11 C12 SING N N 20 519 C09 C08 SING N N 21 519 C12 C13 SING N N 22 519 C08 C13 SING N N 23 519 C08 N07 SING N N 24 519 O06 C05 DOUB N N 25 519 N07 C05 SING N N 26 519 C05 N04 SING N N 27 519 C01 C02 SING N N 28 519 N04 C02 SING N N 29 519 C02 C03 SING N N 30 519 C01 H011 SING N N 31 519 C01 H012 SING N N 32 519 C01 H013 SING N N 33 519 C02 H021 SING N N 34 519 C03 H033 SING N N 35 519 C03 H032 SING N N 36 519 C03 H031 SING N N 37 519 N04 H041 SING N N 38 519 N07 H071 SING N N 39 519 C08 H081 SING N N 40 519 C09 H091 SING N N 41 519 C09 H092 SING N N 42 519 C10 H102 SING N N 43 519 C10 H101 SING N N 44 519 C11 H111 SING N N 45 519 C12 H122 SING N N 46 519 C12 H121 SING N N 47 519 C13 H132 SING N N 48 519 C13 H131 SING N N 49 519 N14 H141 SING N N 50 519 C17 H171 SING N N 51 519 C19 H191 SING N N 52 519 C20 H201 SING N N 53 519 C24 H241 SING N N 54 519 C25 H251 SING N N 55 519 C25 H253 SING N N 56 519 C25 H252 SING N N 57 519 C26 H261 SING N N 58 519 C26 H262 SING N N 59 519 C26 H263 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 519 SMILES ACDLabs 12.01 "CC(C)NC(=O)NC1CCC(CC1)Nc2nc3c(cn2)C=CC(=O)N3C(C)C" 519 InChI InChI 1.03 "InChI=1S/C20H30N6O2/c1-12(2)22-20(28)24-16-8-6-15(7-9-16)23-19-21-11-14-5-10-17(27)26(13(3)4)18(14)25-19/h5,10-13,15-16H,6-9H2,1-4H3,(H,21,23,25)(H2,22,24,28)/t15-,16-" 519 InChIKey InChI 1.03 FJVVBMGXZMJPOI-WKILWMFISA-N 519 SMILES_CANONICAL CACTVS 3.385 "CC(C)NC(=O)N[C@@H]1CC[C@H](CC1)Nc2ncc3C=CC(=O)N(C(C)C)c3n2" 519 SMILES CACTVS 3.385 "CC(C)NC(=O)N[CH]1CC[CH](CC1)Nc2ncc3C=CC(=O)N(C(C)C)c3n2" 519 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC(C)NC(=O)NC1CCC(CC1)Nc2ncc3c(n2)N(C(=O)C=C3)C(C)C" 519 SMILES "OpenEye OEToolkits" 1.9.2 "CC(C)NC(=O)NC1CCC(CC1)Nc2ncc3c(n2)N(C(=O)C=C3)C(C)C" # 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 519 "SYSTEMATIC NAME" ACDLabs 12.01 "1-(trans-4-{[7-oxo-8-(propan-2-yl)-7,8-dihydropyrido[2,3-d]pyrimidin-2-yl]amino}cyclohexyl)-3-propan-2-ylurea" 519 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "1-[4-[(7-oxidanylidene-8-propan-2-yl-pyrido[2,3-d]pyrimidin-2-yl)amino]cyclohexyl]-3-propan-2-yl-urea" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 519 "Create component" 2015-03-13 RCSB 519 "Initial release" 2015-05-06 RCSB #