data_8C5 # _chem_comp.id 8C5 _chem_comp.name "8-cyclohexyl-N-methoxy-5-oxo-2-{[4-(2-pyrrolidin-1-ylethyl)phenyl]amino}-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H34 N6 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-07-10 _chem_comp.pdbx_modified_date 2011-06-04 _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 490.597 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8C5 _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 3DPK _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 8C5 C01 C01 C 0 1 N N N 10.575 20.278 3.829 6.539 5.503 0.228 C01 8C5 1 8C5 O02 O02 O 0 1 N N N 9.184 20.558 4.083 6.775 4.094 0.285 O02 8C5 2 8C5 N03 N03 N 0 1 N N N 8.930 21.714 4.803 5.613 3.307 0.097 N03 8C5 3 8C5 C04 C04 C 0 1 N N N 8.140 22.788 4.302 5.698 1.963 0.127 C04 8C5 4 8C5 O05 O05 O 0 1 N N N 7.577 22.795 3.211 6.783 1.424 0.236 O05 8C5 5 8C5 C06 C06 C 0 1 N N N 7.699 23.881 5.284 4.478 1.146 0.029 C06 8C5 6 8C5 C07 C07 C 0 1 N N N 6.776 24.806 4.892 4.539 -0.223 0.166 C07 8C5 7 8C5 N08 N08 N 0 1 N N N 6.482 25.981 5.564 3.448 -1.002 0.082 N08 8C5 8 8C5 C09 C09 C 0 1 Y N N 6.923 26.168 6.898 2.194 -0.498 -0.145 C09 8C5 9 8C5 N10 N10 N 0 1 Y N N 6.584 27.281 7.617 1.133 -1.295 -0.222 N10 8C5 10 8C5 C11 C11 C 0 1 Y N N 7.081 27.367 8.957 -0.071 -0.789 -0.442 C11 8C5 11 8C5 N12 N12 N 0 1 Y N N 7.878 26.428 9.512 -0.282 0.513 -0.594 N12 8C5 12 8C5 C13 C13 C 0 1 Y N N 8.170 25.391 8.723 0.716 1.377 -0.532 C13 8C5 13 8C5 C14 C14 C 0 1 Y N N 7.744 25.165 7.420 2.003 0.890 -0.302 C14 8C5 14 8C5 C15 C15 C 0 1 N N N 8.150 23.951 6.679 3.170 1.780 -0.212 C15 8C5 15 8C5 O16 O16 O 0 1 N N N 8.868 23.095 7.235 3.060 2.987 -0.336 O16 8C5 16 8C5 N17 N17 N 0 1 N N N 6.664 28.562 9.558 -1.149 -1.650 -0.516 N17 8C5 17 8C5 C18 C18 C 0 1 Y N N 5.636 29.571 9.182 -2.445 -1.139 -0.631 C18 8C5 18 8C5 C19 C19 C 0 1 Y N N 5.371 29.953 7.866 -3.375 -1.773 -1.445 C19 8C5 19 8C5 C20 C20 C 0 1 Y N N 4.353 30.881 7.552 -4.654 -1.266 -1.556 C20 8C5 20 8C5 C21 C21 C 0 1 Y N N 3.553 31.506 8.499 -5.011 -0.127 -0.858 C21 8C5 21 8C5 C22 C22 C 0 1 Y N N 3.815 31.103 9.817 -4.088 0.508 -0.046 C22 8C5 22 8C5 C23 C23 C 0 1 Y N N 4.814 30.195 10.152 -2.809 0.002 0.074 C23 8C5 23 8C5 C24 C24 C 0 1 N N N 2.345 32.368 8.122 -6.408 0.424 -0.982 C24 8C5 24 8C5 C25 C25 C 0 1 N N N 0.996 31.591 8.342 -7.301 -0.204 0.090 C25 8C5 25 8C5 N26 N26 N 0 1 N N N -0.252 32.286 7.852 -8.663 0.334 -0.030 N26 8C5 26 8C5 C27 C27 C 0 1 N N N -0.041 33.112 6.634 -9.604 -0.415 0.823 C27 8C5 27 8C5 C28 C28 C 0 1 N N N -1.450 33.585 6.231 -10.276 0.604 1.766 C28 8C5 28 8C5 C29 C29 C 0 1 N N N -2.392 32.562 6.839 -10.098 1.948 1.013 C29 8C5 29 8C5 C30 C30 C 0 1 N N N -1.496 31.532 7.544 -8.706 1.759 0.360 C30 8C5 30 8C5 C31 C31 C 0 1 N N N 5.823 27.163 4.802 3.605 -2.450 0.240 C31 8C5 31 8C5 C32 C32 C 0 1 N N N 6.776 27.811 3.783 4.546 -2.982 -0.842 C32 8C5 32 8C5 C33 C33 C 0 1 N N N 6.158 29.052 3.128 4.710 -4.494 -0.678 C33 8C5 33 8C5 C34 C34 C 0 1 N N N 4.964 28.718 2.291 5.299 -4.796 0.702 C34 8C5 34 8C5 C35 C35 C 0 1 N N N 3.971 27.982 3.161 4.358 -4.264 1.785 C35 8C5 35 8C5 C36 C36 C 0 1 N N N 4.533 26.831 4.059 4.193 -2.752 1.620 C36 8C5 36 8C5 H24 H24 H 0 1 N N N 2.342 33.270 8.751 -6.385 1.506 -0.848 H24 8C5 37 8C5 H24A H24A H 0 0 N N N 2.425 32.631 7.057 -6.805 0.189 -1.969 H24A 8C5 38 8C5 H30 H30 H 0 1 N N N -1.290 30.669 6.893 -7.917 1.980 1.078 H30 8C5 39 8C5 H30A H30A H 0 0 N N N -1.967 31.112 8.445 -8.610 2.396 -0.520 H30A 8C5 40 8C5 H35 H35 H 0 1 N N N 3.519 28.725 3.834 3.385 -4.747 1.691 H35 8C5 41 8C5 H36 H36 H 0 1 N N N 4.736 25.968 3.407 5.166 -2.268 1.714 H36 8C5 42 8C5 H01 H01 H 0 1 N N N 10.743 20.207 2.744 6.129 5.763 -0.748 H01 8C5 43 8C5 H01A H01A H 0 0 N N N 11.193 21.088 4.243 5.830 5.784 1.007 H01A 8C5 44 8C5 H01B H01B H 0 0 N N N 10.850 19.326 4.306 7.478 6.035 0.381 H01B 8C5 45 8C5 HN03 HN03 H 0 0 N N N 9.321 21.799 5.720 4.756 3.736 -0.054 HN03 8C5 46 8C5 H07 H07 H 0 1 N N N 6.229 24.606 3.982 5.497 -0.687 0.346 H07 8C5 47 8C5 H13 H13 H 0 1 N N N 8.815 24.637 9.149 0.539 2.435 -0.657 H13 8C5 48 8C5 HN17 HN17 H 0 0 N N N 7.152 28.779 10.404 -1.007 -2.609 -0.488 HN17 8C5 49 8C5 H19 H19 H 0 1 N N N 5.960 29.528 7.067 -3.096 -2.663 -1.991 H19 8C5 50 8C5 H20 H20 H 0 1 N N N 4.187 31.119 6.512 -5.377 -1.759 -2.190 H20 8C5 51 8C5 H22 H22 H 0 1 N N N 3.211 31.518 10.610 -4.370 1.398 0.497 H22 8C5 52 8C5 H23 H23 H 0 1 N N N 4.969 29.956 11.194 -2.090 0.495 0.712 H23 8C5 53 8C5 H25 H25 H 0 1 N N N 1.074 30.636 7.801 -7.324 -1.285 -0.044 H25 8C5 54 8C5 H25A H25A H 0 0 N N N 0.879 31.492 9.431 -6.903 0.032 1.078 H25A 8C5 55 8C5 H27 H27 H 0 1 N N N 0.618 33.967 6.845 -10.358 -0.902 0.204 H27 8C5 56 8C5 H27A H27A H 0 0 N N N 0.450 32.545 5.830 -9.063 -1.160 1.406 H27A 8C5 57 8C5 H28 H28 H 0 1 N N N -1.655 34.593 6.622 -11.333 0.371 1.895 H28 8C5 58 8C5 H28A H28A H 0 0 N N N -1.565 33.655 5.139 -9.766 0.632 2.730 H28A 8C5 59 8C5 H29 H29 H 0 1 N N N -3.074 33.040 7.558 -10.871 2.076 0.255 H29 8C5 60 8C5 H29A H29A H 0 0 N N N -3.022 32.089 6.071 -10.093 2.788 1.708 H29A 8C5 61 8C5 H31 H31 H 0 1 N N N 5.577 27.856 5.620 2.633 -2.934 0.146 H31 8C5 62 8C5 H32 H32 H 0 1 N N N 7.697 28.110 4.304 4.127 -2.767 -1.826 H32 8C5 63 8C5 H32A H32A H 0 0 N N N 6.982 27.075 2.992 5.518 -2.499 -0.748 H32A 8C5 64 8C5 H33 H33 H 0 1 N N N 5.845 29.747 3.921 3.738 -4.978 -0.771 H33 8C5 65 8C5 H33A H33A H 0 0 N N N 6.917 29.500 2.470 5.380 -4.873 -1.449 H33A 8C5 66 8C5 H34 H34 H 0 1 N N N 4.509 29.641 1.901 5.415 -5.873 0.820 H34 8C5 67 8C5 H34A H34A H 0 0 N N N 5.261 28.090 1.438 6.271 -4.312 0.796 H34A 8C5 68 8C5 H35A H35A H 0 0 N N N 3.277 27.493 2.461 4.777 -4.479 2.768 H35A 8C5 69 8C5 H36A H36A H 0 0 N N N 3.772 26.639 4.830 3.523 -2.373 2.392 H36A 8C5 70 # 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 8C5 C01 O02 SING N N 1 8C5 C01 H01 SING N N 2 8C5 C01 H01A SING N N 3 8C5 C01 H01B SING N N 4 8C5 O02 N03 SING N N 5 8C5 N03 C04 SING N N 6 8C5 N03 HN03 SING N N 7 8C5 C04 O05 DOUB N N 8 8C5 C04 C06 SING N N 9 8C5 C06 C07 DOUB N N 10 8C5 C06 C15 SING N N 11 8C5 C07 N08 SING N N 12 8C5 C07 H07 SING N N 13 8C5 N08 C09 SING N N 14 8C5 N08 C31 SING N N 15 8C5 C09 N10 DOUB Y N 16 8C5 C09 C14 SING Y N 17 8C5 N10 C11 SING Y N 18 8C5 C11 N12 DOUB Y N 19 8C5 C11 N17 SING N N 20 8C5 N12 C13 SING Y N 21 8C5 C13 C14 DOUB Y N 22 8C5 C13 H13 SING N N 23 8C5 C14 C15 SING N N 24 8C5 C15 O16 DOUB N N 25 8C5 N17 C18 SING N N 26 8C5 N17 HN17 SING N N 27 8C5 C18 C19 DOUB Y N 28 8C5 C18 C23 SING Y N 29 8C5 C19 C20 SING Y N 30 8C5 C19 H19 SING N N 31 8C5 C20 C21 DOUB Y N 32 8C5 C20 H20 SING N N 33 8C5 C21 C22 SING Y N 34 8C5 C21 C24 SING N N 35 8C5 C22 C23 DOUB Y N 36 8C5 C22 H22 SING N N 37 8C5 C23 H23 SING N N 38 8C5 C24 C25 SING N N 39 8C5 C24 H24 SING N N 40 8C5 C24 H24A SING N N 41 8C5 C25 N26 SING N N 42 8C5 C25 H25 SING N N 43 8C5 C25 H25A SING N N 44 8C5 N26 C27 SING N N 45 8C5 N26 C30 SING N N 46 8C5 C27 C28 SING N N 47 8C5 C27 H27 SING N N 48 8C5 C27 H27A SING N N 49 8C5 C28 C29 SING N N 50 8C5 C28 H28 SING N N 51 8C5 C28 H28A SING N N 52 8C5 C29 C30 SING N N 53 8C5 C29 H29 SING N N 54 8C5 C29 H29A SING N N 55 8C5 C30 H30 SING N N 56 8C5 C30 H30A SING N N 57 8C5 C31 C32 SING N N 58 8C5 C31 C36 SING N N 59 8C5 C31 H31 SING N N 60 8C5 C32 C33 SING N N 61 8C5 C32 H32 SING N N 62 8C5 C32 H32A SING N N 63 8C5 C33 C34 SING N N 64 8C5 C33 H33 SING N N 65 8C5 C33 H33A SING N N 66 8C5 C34 C35 SING N N 67 8C5 C34 H34 SING N N 68 8C5 C34 H34A SING N N 69 8C5 C35 C36 SING N N 70 8C5 C35 H35 SING N N 71 8C5 C35 H35A SING N N 72 8C5 C36 H36 SING N N 73 8C5 C36 H36A SING N N 74 # 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 8C5 SMILES ACDLabs 10.04 "O=C(NOC)C2=CN(c1nc(ncc1C2=O)Nc3ccc(cc3)CCN4CCCC4)C5CCCCC5" 8C5 SMILES_CANONICAL CACTVS 3.341 "CONC(=O)C1=CN(C2CCCCC2)c3nc(Nc4ccc(CCN5CCCC5)cc4)ncc3C1=O" 8C5 SMILES CACTVS 3.341 "CONC(=O)C1=CN(C2CCCCC2)c3nc(Nc4ccc(CCN5CCCC5)cc4)ncc3C1=O" 8C5 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CONC(=O)C1=CN(c2c(cnc(n2)Nc3ccc(cc3)CCN4CCCC4)C1=O)C5CCCCC5" 8C5 SMILES "OpenEye OEToolkits" 1.5.0 "CONC(=O)C1=CN(c2c(cnc(n2)Nc3ccc(cc3)CCN4CCCC4)C1=O)C5CCCCC5" 8C5 InChI InChI 1.03 "InChI=1S/C27H34N6O3/c1-36-31-26(35)23-18-33(21-7-3-2-4-8-21)25-22(24(23)34)17-28-27(30-25)29-20-11-9-19(10-12-20)13-16-32-14-5-6-15-32/h9-12,17-18,21H,2-8,13-16H2,1H3,(H,31,35)(H,28,29,30)" 8C5 InChIKey InChI 1.03 LYINTIKJROJCGF-UHFFFAOYSA-N # 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 8C5 "SYSTEMATIC NAME" ACDLabs 10.04 "8-cyclohexyl-N-methoxy-5-oxo-2-{[4-(2-pyrrolidin-1-ylethyl)phenyl]amino}-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxamide" 8C5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "8-cyclohexyl-N-methoxy-5-oxo-2-[[4-(2-pyrrolidin-1-ylethyl)phenyl]amino]pyrido[6,5-d]pyrimidine-6-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 8C5 "Create component" 2008-07-10 RCSB 8C5 "Modify descriptor" 2011-06-04 RCSB #