data_MH7 # _chem_comp.id MH7 _chem_comp.name "N-butyl-2-(butylamino)-4-[(trans-4-hydroxycyclohexyl)amino]-N-methylpyrimidine-5-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H35 N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-09-10 _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 377.524 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MH7 _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 4MH7 _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 MH7 C01 C01 C 0 1 N N N 12.946 16.633 20.215 7.010 -4.601 0.130 C01 MH7 1 MH7 C02 C02 C 0 1 N N N 13.114 18.128 20.304 5.480 -4.551 0.117 C02 MH7 2 MH7 C03 C03 C 0 1 N N N 13.062 18.806 18.931 5.017 -3.094 0.137 C03 MH7 3 MH7 C04 C04 C 0 1 N N N 14.278 19.749 18.716 3.487 -3.045 0.124 C04 MH7 4 MH7 N05 N05 N 0 1 N N N 14.225 20.333 17.386 3.043 -1.649 0.143 N05 MH7 5 MH7 C06 C06 C 0 1 Y N N 14.914 19.665 16.299 1.696 -1.353 0.136 C06 MH7 6 MH7 N07 N07 N 0 1 Y N N 16.014 20.219 15.749 0.820 -2.350 0.113 N07 MH7 7 MH7 C08 C08 C 0 1 Y N N 16.672 19.600 14.740 -0.480 -2.116 0.106 C08 MH7 8 MH7 C09 C09 C 0 1 Y N N 16.226 18.357 14.238 -0.933 -0.792 0.124 C09 MH7 9 MH7 C10 C10 C 0 1 N N N 16.854 17.526 13.100 -2.372 -0.485 0.117 C10 MH7 10 MH7 O11 O11 O 0 1 N N N 16.261 16.489 12.883 -2.830 0.300 0.926 O11 MH7 11 MH7 N12 N12 N 0 1 N N N 18.030 17.787 12.259 -3.183 -1.074 -0.784 N12 MH7 12 MH7 C13 C13 C 0 1 N N N 18.905 18.947 12.316 -2.650 -2.091 -1.694 C13 MH7 13 MH7 C14 C14 C 0 1 N N N 18.456 16.811 11.233 -4.596 -0.695 -0.855 C14 MH7 14 MH7 C15 C15 C 0 1 N N N 19.760 16.145 11.779 -5.411 -1.590 0.080 C15 MH7 15 MH7 C16 C16 C 0 1 N N N 20.972 16.316 10.886 -6.888 -1.195 0.006 C16 MH7 16 MH7 C17 C17 C 0 1 N N N 22.249 15.745 11.544 -7.703 -2.090 0.942 C17 MH7 17 MH7 C18 C18 C 0 1 Y N N 15.065 17.816 14.856 0.030 0.241 0.148 C18 MH7 18 MH7 N19 N19 N 0 1 N N N 14.477 16.532 14.453 -0.361 1.563 0.167 N19 MH7 19 MH7 C20 C20 C 0 1 N N N 13.333 16.045 15.156 0.643 2.621 0.308 C20 MH7 20 MH7 C21 C21 C 0 1 N N N 13.825 15.257 16.374 -0.010 3.866 0.910 C21 MH7 21 MH7 C22 C22 C 0 1 N N N 12.666 14.635 17.130 1.038 4.971 1.057 C22 MH7 22 MH7 C23 C23 C 0 1 N N N 11.781 13.806 16.236 1.615 5.313 -0.318 C23 MH7 23 MH7 O24 O24 O 0 1 N N N 10.619 13.441 16.959 2.594 6.345 -0.180 O24 MH7 24 MH7 C25 C25 C 0 1 N N N 11.345 14.557 14.969 2.268 4.068 -0.920 C25 MH7 25 MH7 C26 C26 C 0 1 N N N 12.512 15.186 14.232 1.220 2.963 -1.067 C26 MH7 26 MH7 N27 N27 N 0 1 Y N N 14.451 18.484 15.856 1.317 -0.084 0.159 N27 MH7 27 MH7 H012 H012 H 0 0 N N N 12.991 16.198 21.224 7.382 -4.113 1.031 H012 MH7 28 MH7 H011 H011 H 0 0 N N N 11.973 16.400 19.758 7.340 -5.639 0.116 H011 MH7 29 MH7 H013 H013 H 0 0 N N N 13.752 16.210 19.597 7.397 -4.084 -0.749 H013 MH7 30 MH7 H021 H021 H 0 0 N N N 14.087 18.347 20.769 5.109 -5.039 -0.784 H021 MH7 31 MH7 H022 H022 H 0 0 N N N 12.308 18.537 20.930 5.093 -5.068 0.996 H022 MH7 32 MH7 H031 H031 H 0 0 N N N 12.136 19.395 18.858 5.389 -2.606 1.038 H031 MH7 33 MH7 H032 H032 H 0 0 N N N 13.067 18.032 18.150 5.404 -2.578 -0.742 H032 MH7 34 MH7 H041 H041 H 0 0 N N N 15.209 19.173 18.824 3.116 -3.532 -0.777 H041 MH7 35 MH7 H042 H042 H 0 0 N N N 14.254 20.552 19.468 3.101 -3.561 1.003 H042 MH7 36 MH7 H051 H051 H 0 0 N N N 14.609 21.254 17.454 3.697 -0.932 0.160 H051 MH7 37 MH7 H081 H081 H 0 0 N N N 17.550 20.063 14.313 -1.184 -2.935 0.087 H081 MH7 38 MH7 H133 H133 H 0 0 N N N 18.546 19.640 13.092 -2.798 -3.080 -1.259 H133 MH7 39 MH7 H131 H131 H 0 0 N N N 19.928 18.623 12.559 -3.171 -2.033 -2.649 H131 MH7 40 MH7 H132 H132 H 0 0 N N N 18.903 19.456 11.341 -1.586 -1.918 -1.849 H132 MH7 41 MH7 H141 H141 H 0 0 N N N 18.659 17.323 10.281 -4.709 0.346 -0.552 H141 MH7 42 MH7 H142 H142 H 0 0 N N N 17.675 16.052 11.081 -4.954 -0.817 -1.878 H142 MH7 43 MH7 H152 H152 H 0 0 N N N 19.571 15.068 11.900 -5.298 -2.631 -0.223 H152 MH7 44 MH7 H151 H151 H 0 0 N N N 19.989 16.590 12.759 -5.054 -1.468 1.103 H151 MH7 45 MH7 H162 H162 H 0 0 N N N 21.121 17.388 10.688 -7.001 -0.154 0.309 H162 MH7 46 MH7 H161 H161 H 0 0 N N N 20.793 15.789 9.937 -7.245 -1.317 -1.016 H161 MH7 47 MH7 H172 H172 H 0 0 N N N 23.105 15.887 10.868 -8.755 -1.808 0.889 H172 MH7 48 MH7 H173 H173 H 0 0 N N N 22.439 16.270 12.492 -7.590 -3.131 0.639 H173 MH7 49 MH7 H171 H171 H 0 0 N N N 22.111 14.672 11.741 -7.345 -1.968 1.964 H171 MH7 50 MH7 H191 H191 H 0 0 N N N 14.216 16.618 13.492 -1.299 1.793 0.086 H191 MH7 51 MH7 H201 H201 H 0 0 N N N 12.717 16.887 15.506 1.444 2.278 0.963 H201 MH7 52 MH7 H212 H212 H 0 0 N N N 14.502 14.459 16.035 -0.811 4.210 0.255 H212 MH7 53 MH7 H211 H211 H 0 0 N N N 14.368 15.938 17.046 -0.422 3.623 1.890 H211 MH7 54 MH7 H221 H221 H 0 0 N N N 12.063 15.439 17.578 0.572 5.859 1.487 H221 MH7 55 MH7 H222 H222 H 0 0 N N N 13.068 13.991 17.926 1.838 4.628 1.712 H222 MH7 56 MH7 H231 H231 H 0 0 N N N 12.332 12.904 15.931 0.814 5.657 -0.973 H231 MH7 57 MH7 H241 H241 H 0 0 N N N 10.870 12.974 17.748 3.003 6.613 -1.014 H241 MH7 58 MH7 H251 H251 H 0 0 N N N 10.640 15.351 15.256 2.680 4.311 -1.900 H251 MH7 59 MH7 H252 H252 H 0 0 N N N 10.844 13.848 14.294 3.069 3.724 -0.265 H252 MH7 60 MH7 H261 H261 H 0 0 N N N 13.149 14.389 13.820 1.686 2.076 -1.497 H261 MH7 61 MH7 H262 H262 H 0 0 N N N 12.126 15.808 13.411 0.420 3.306 -1.723 H262 MH7 62 # 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 MH7 C16 C17 SING N N 1 MH7 C16 C15 SING N N 2 MH7 C14 C15 SING N N 3 MH7 C14 N12 SING N N 4 MH7 N12 C13 SING N N 5 MH7 N12 C10 SING N N 6 MH7 O11 C10 DOUB N N 7 MH7 C10 C09 SING N N 8 MH7 C26 C25 SING N N 9 MH7 C26 C20 SING N N 10 MH7 C09 C08 DOUB Y N 11 MH7 C09 C18 SING Y N 12 MH7 N19 C18 SING N N 13 MH7 N19 C20 SING N N 14 MH7 C08 N07 SING Y N 15 MH7 C18 N27 DOUB Y N 16 MH7 C25 C23 SING N N 17 MH7 C20 C21 SING N N 18 MH7 N07 C06 DOUB Y N 19 MH7 N27 C06 SING Y N 20 MH7 C23 O24 SING N N 21 MH7 C23 C22 SING N N 22 MH7 C06 N05 SING N N 23 MH7 C21 C22 SING N N 24 MH7 N05 C04 SING N N 25 MH7 C04 C03 SING N N 26 MH7 C03 C02 SING N N 27 MH7 C01 C02 SING N N 28 MH7 C01 H012 SING N N 29 MH7 C01 H011 SING N N 30 MH7 C01 H013 SING N N 31 MH7 C02 H021 SING N N 32 MH7 C02 H022 SING N N 33 MH7 C03 H031 SING N N 34 MH7 C03 H032 SING N N 35 MH7 C04 H041 SING N N 36 MH7 C04 H042 SING N N 37 MH7 N05 H051 SING N N 38 MH7 C08 H081 SING N N 39 MH7 C13 H133 SING N N 40 MH7 C13 H131 SING N N 41 MH7 C13 H132 SING N N 42 MH7 C14 H141 SING N N 43 MH7 C14 H142 SING N N 44 MH7 C15 H152 SING N N 45 MH7 C15 H151 SING N N 46 MH7 C16 H162 SING N N 47 MH7 C16 H161 SING N N 48 MH7 C17 H172 SING N N 49 MH7 C17 H173 SING N N 50 MH7 C17 H171 SING N N 51 MH7 N19 H191 SING N N 52 MH7 C20 H201 SING N N 53 MH7 C21 H212 SING N N 54 MH7 C21 H211 SING N N 55 MH7 C22 H221 SING N N 56 MH7 C22 H222 SING N N 57 MH7 C23 H231 SING N N 58 MH7 O24 H241 SING N N 59 MH7 C25 H251 SING N N 60 MH7 C25 H252 SING N N 61 MH7 C26 H261 SING N N 62 MH7 C26 H262 SING N N 63 # 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 MH7 SMILES ACDLabs 12.01 "O=C(c1cnc(nc1NC2CCC(O)CC2)NCCCC)N(CCCC)C" MH7 InChI InChI 1.03 "InChI=1S/C20H35N5O2/c1-4-6-12-21-20-22-14-17(19(27)25(3)13-7-5-2)18(24-20)23-15-8-10-16(26)11-9-15/h14-16,26H,4-13H2,1-3H3,(H2,21,22,23,24)/t15-,16-" MH7 InChIKey InChI 1.03 XUYGOTAWDBTFJQ-WKILWMFISA-N MH7 SMILES_CANONICAL CACTVS 3.385 "CCCCNc1ncc(C(=O)N(C)CCCC)c(N[C@@H]2CC[C@@H](O)CC2)n1" MH7 SMILES CACTVS 3.385 "CCCCNc1ncc(C(=O)N(C)CCCC)c(N[CH]2CC[CH](O)CC2)n1" MH7 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCCCNc1ncc(c(n1)NC2CCC(CC2)O)C(=O)N(C)CCCC" MH7 SMILES "OpenEye OEToolkits" 1.7.6 "CCCCNc1ncc(c(n1)NC2CCC(CC2)O)C(=O)N(C)CCCC" # 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 MH7 "SYSTEMATIC NAME" ACDLabs 12.01 "N-butyl-2-(butylamino)-4-[(trans-4-hydroxycyclohexyl)amino]-N-methylpyrimidine-5-carboxamide" MH7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-butyl-2-(butylamino)-N-methyl-4-[(4-oxidanylcyclohexyl)amino]pyrimidine-5-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 MH7 "Create component" 2013-09-10 RCSB MH7 "Initial release" 2014-05-21 RCSB #