data_6VR # _chem_comp.id 6VR _chem_comp.name "2-~{tert}-butyl-4-(furan-2-ylmethylamino)-~{N}-(2-methylpropyl)-~{N}-[(3~{S})-piperidin-3-yl]pyrimidine-5-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 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 2016-07-06 _chem_comp.pdbx_modified_date 2016-10-28 _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 413.556 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6VR _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 5KOQ _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 6VR C4 C1 C 0 1 N N N -46.602 1.015 8.046 1.191 2.363 -1.192 C4 6VR 1 6VR C6 C2 C 0 1 N N S -44.181 1.022 7.122 3.245 1.452 -0.012 C6 6VR 2 6VR C7 C3 C 0 1 N N N -44.716 1.158 5.676 3.645 1.923 1.389 C7 6VR 3 6VR C8 C4 C 0 1 N N N -43.647 1.742 4.738 5.162 1.792 1.549 C8 6VR 4 6VR C15 C5 C 0 1 Y N N -46.834 -1.932 9.284 -1.059 2.224 0.740 C15 6VR 5 6VR C17 C6 C 0 1 Y N N -47.513 -2.571 11.389 -3.134 1.257 0.502 C17 6VR 6 6VR C21 C7 C 0 1 N N N -44.451 -0.448 13.307 -1.667 -2.546 -0.019 C21 6VR 7 6VR C22 C8 C 0 1 Y N N -43.224 0.320 13.728 -0.850 -3.808 -0.112 C22 6VR 8 6VR C24 C9 C 0 1 Y N N -41.851 1.800 14.638 0.217 -5.688 0.374 C24 6VR 9 6VR C28 C10 C 0 1 N N N -49.894 -2.625 12.088 -5.281 0.618 1.564 C28 6VR 10 6VR C1 C11 C 0 1 N N N -46.198 2.349 10.252 0.217 0.401 -2.394 C1 6VR 11 6VR C2 C12 C 0 1 N N N -46.985 2.210 8.943 1.162 1.599 -2.517 C2 6VR 12 6VR C3 C13 C 0 1 N N N -48.476 2.092 9.267 0.669 2.526 -3.630 C3 6VR 13 6VR N5 N1 N 0 1 N N N -45.207 0.485 8.052 1.788 1.519 -0.154 N5 6VR 14 6VR C9 C14 C 0 1 N N N -43.209 3.110 5.274 5.573 0.339 1.303 C9 6VR 15 6VR N10 N2 N 0 1 N N N -42.649 2.943 6.632 5.169 -0.064 -0.050 N10 6VR 16 6VR C11 C15 C 0 1 N N N -43.571 2.344 7.620 3.711 0.008 -0.213 C11 6VR 17 6VR C12 C16 C 0 1 N N N -44.825 -0.553 8.865 0.997 0.804 0.671 C12 6VR 18 6VR O13 O1 O 0 1 N N N -43.680 -0.976 8.819 1.492 0.027 1.465 O13 6VR 19 6VR C14 C17 C 0 1 Y N N -45.741 -1.231 9.813 -0.467 0.965 0.611 C14 6VR 20 6VR N16 N3 N 0 1 Y N N -47.682 -2.558 10.077 -2.376 2.323 0.680 N16 6VR 21 6VR N18 N4 N 0 1 Y N N -46.484 -1.935 11.944 -2.627 0.049 0.374 N18 6VR 22 6VR C19 C18 C 0 1 Y N N -45.573 -1.259 11.225 -1.312 -0.148 0.421 C19 6VR 23 6VR N20 N5 N 0 1 N N N -44.512 -0.614 11.845 -0.786 -1.415 0.287 N20 6VR 24 6VR C23 C19 C 0 1 Y N N -43.208 1.424 14.497 -0.570 -4.641 0.906 C23 6VR 25 6VR C25 C20 C 0 1 Y N N -41.117 0.906 13.951 0.368 -5.435 -0.939 C25 6VR 26 6VR O26 O2 O 0 1 Y N N -41.954 0.013 13.403 -0.282 -4.295 -1.228 O26 6VR 27 6VR C27 C21 C 0 1 N N N -48.532 -3.313 12.234 -4.630 1.429 0.442 C27 6VR 28 6VR C29 C22 C 0 1 N N N -48.645 -4.775 11.785 -4.980 2.909 0.613 C29 6VR 29 6VR C30 C23 C 0 1 N N N -48.179 -3.303 13.722 -5.146 0.936 -0.911 C30 6VR 30 6VR H1 H1 H 0 1 N N N -46.822 1.314 7.011 1.785 3.270 -1.308 H1 6VR 31 6VR H2 H2 H 0 1 N N N -47.258 0.181 8.334 0.174 2.629 -0.903 H2 6VR 32 6VR H3 H3 H 0 1 N N N -43.360 0.291 7.085 3.713 2.092 -0.760 H3 6VR 33 6VR H4 H4 H 0 1 N N N -45.592 1.823 5.679 3.353 2.964 1.520 H4 6VR 34 6VR H5 H5 H 0 1 N N N -45.011 0.164 5.308 3.144 1.307 2.136 H5 6VR 35 6VR H6 H6 H 0 1 N N N -44.066 1.858 3.728 5.661 2.438 0.826 H6 6VR 36 6VR H7 H7 H 0 1 N N N -42.780 1.066 4.700 5.448 2.086 2.559 H7 6VR 37 6VR H8 H8 H 0 1 N N N -46.983 -1.960 8.215 -0.450 3.103 0.891 H8 6VR 38 6VR H9 H9 H 0 1 N N N -45.346 0.097 13.642 -2.171 -2.367 -0.969 H9 6VR 39 6VR H10 H10 H 0 1 N N N -44.429 -1.442 13.778 -2.410 -2.651 0.772 H10 6VR 40 6VR H11 H11 H 0 1 N N N -41.475 2.646 15.193 0.618 -6.532 0.916 H11 6VR 41 6VR H12 H12 H 0 1 N N N -50.641 -3.156 12.697 -4.913 0.970 2.528 H12 6VR 42 6VR H13 H13 H 0 1 N N N -49.816 -1.582 12.429 -6.363 0.742 1.521 H13 6VR 43 6VR H14 H14 H 0 1 N N N -50.203 -2.643 11.032 -5.032 -0.436 1.442 H14 6VR 44 6VR H15 H15 H 0 1 N N N -46.556 3.230 10.804 -0.802 0.757 -2.240 H15 6VR 45 6VR H16 H16 H 0 1 N N N -46.345 1.448 10.865 0.260 -0.191 -3.308 H16 6VR 46 6VR H17 H17 H 0 1 N N N -45.128 2.468 10.026 0.519 -0.215 -1.547 H17 6VR 47 6VR H18 H18 H 0 1 N N N -46.836 3.130 8.359 2.165 1.246 -2.755 H18 6VR 48 6VR H19 H19 H 0 1 N N N -48.780 2.933 9.908 1.343 3.378 -3.717 H19 6VR 49 6VR H20 H20 H 0 1 N N N -49.057 2.114 8.333 0.649 1.981 -4.574 H20 6VR 50 6VR H21 H21 H 0 1 N N N -48.663 1.144 9.793 -0.334 2.878 -3.391 H21 6VR 51 6VR H22 H22 H 0 1 N N N -42.443 3.537 4.610 6.654 0.245 1.402 H22 6VR 52 6VR H23 H23 H 0 1 N N N -44.077 3.785 5.314 5.084 -0.305 2.034 H23 6VR 53 6VR H24 H24 H 0 1 N N N -41.843 2.356 6.565 5.638 0.493 -0.748 H24 6VR 54 6VR H26 H26 H 0 1 N N N -43.016 2.150 8.550 3.232 -0.635 0.526 H26 6VR 55 6VR H27 H27 H 0 1 N N N -44.385 3.056 7.821 3.441 -0.326 -1.214 H27 6VR 56 6VR H28 H28 H 0 1 N N N -43.687 -1.117 11.585 0.167 -1.559 0.394 H28 6VR 57 6VR H29 H29 H 0 1 N N N -44.064 1.926 14.924 -0.886 -4.531 1.933 H29 6VR 58 6VR H30 H30 H 0 1 N N N -40.041 0.907 13.857 0.916 -6.045 -1.641 H30 6VR 59 6VR H31 H31 H 0 1 N N N -49.387 -5.294 12.409 -4.516 3.487 -0.186 H31 6VR 60 6VR H32 H32 H 0 1 N N N -48.961 -4.812 10.732 -6.062 3.033 0.570 H32 6VR 61 6VR H33 H33 H 0 1 N N N -47.667 -5.268 11.892 -4.612 3.260 1.577 H33 6VR 62 6VR H34 H34 H 0 1 N N N -48.948 -3.852 14.285 -4.897 -0.118 -1.033 H34 6VR 63 6VR H35 H35 H 0 1 N N N -47.201 -3.785 13.870 -6.228 1.060 -0.954 H35 6VR 64 6VR H36 H36 H 0 1 N N N -48.134 -2.264 14.081 -4.682 1.514 -1.710 H36 6VR 65 # 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 6VR C8 C9 SING N N 1 6VR C8 C7 SING N N 2 6VR C9 N10 SING N N 3 6VR C7 C6 SING N N 4 6VR N10 C11 SING N N 5 6VR C6 C11 SING N N 6 6VR C6 N5 SING N N 7 6VR C4 N5 SING N N 8 6VR C4 C2 SING N N 9 6VR N5 C12 SING N N 10 6VR O13 C12 DOUB N N 11 6VR C12 C14 SING N N 12 6VR C2 C3 SING N N 13 6VR C2 C1 SING N N 14 6VR C15 C14 SING Y N 15 6VR C15 N16 DOUB Y N 16 6VR C14 C19 DOUB Y N 17 6VR N16 C17 SING Y N 18 6VR C19 N20 SING N N 19 6VR C19 N18 SING Y N 20 6VR C17 N18 DOUB Y N 21 6VR C17 C27 SING N N 22 6VR C29 C27 SING N N 23 6VR N20 C21 SING N N 24 6VR C28 C27 SING N N 25 6VR C27 C30 SING N N 26 6VR C21 C22 SING N N 27 6VR O26 C22 SING Y N 28 6VR O26 C25 SING Y N 29 6VR C22 C23 DOUB Y N 30 6VR C25 C24 DOUB Y N 31 6VR C23 C24 SING Y N 32 6VR C4 H1 SING N N 33 6VR C4 H2 SING N N 34 6VR C6 H3 SING N N 35 6VR C7 H4 SING N N 36 6VR C7 H5 SING N N 37 6VR C8 H6 SING N N 38 6VR C8 H7 SING N N 39 6VR C15 H8 SING N N 40 6VR C21 H9 SING N N 41 6VR C21 H10 SING N N 42 6VR C24 H11 SING N N 43 6VR C28 H12 SING N N 44 6VR C28 H13 SING N N 45 6VR C28 H14 SING N N 46 6VR C1 H15 SING N N 47 6VR C1 H16 SING N N 48 6VR C1 H17 SING N N 49 6VR C2 H18 SING N N 50 6VR C3 H19 SING N N 51 6VR C3 H20 SING N N 52 6VR C3 H21 SING N N 53 6VR C9 H22 SING N N 54 6VR C9 H23 SING N N 55 6VR N10 H24 SING N N 56 6VR C11 H26 SING N N 57 6VR C11 H27 SING N N 58 6VR N20 H28 SING N N 59 6VR C23 H29 SING N N 60 6VR C25 H30 SING N N 61 6VR C29 H31 SING N N 62 6VR C29 H32 SING N N 63 6VR C29 H33 SING N N 64 6VR C30 H34 SING N N 65 6VR C30 H35 SING N N 66 6VR C30 H36 SING N N 67 # 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 6VR InChI InChI 1.03 "InChI=1S/C23H35N5O2/c1-16(2)15-28(17-8-6-10-24-12-17)21(29)19-14-26-22(23(3,4)5)27-20(19)25-13-18-9-7-11-30-18/h7,9,11,14,16-17,24H,6,8,10,12-13,15H2,1-5H3,(H,25,26,27)/t17-/m0/s1" 6VR InChIKey InChI 1.03 RRLGPXVRIYOXIU-KRWDZBQOSA-N 6VR SMILES_CANONICAL CACTVS 3.385 "CC(C)CN([C@H]1CCCNC1)C(=O)c2cnc(nc2NCc3occc3)C(C)(C)C" 6VR SMILES CACTVS 3.385 "CC(C)CN([CH]1CCCNC1)C(=O)c2cnc(nc2NCc3occc3)C(C)(C)C" 6VR SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "CC(C)CN([C@H]1CCCNC1)C(=O)c2cnc(nc2NCc3ccco3)C(C)(C)C" 6VR SMILES "OpenEye OEToolkits" 2.0.5 "CC(C)CN(C1CCCNC1)C(=O)c2cnc(nc2NCc3ccco3)C(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 6VR "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "2-~{tert}-butyl-4-(furan-2-ylmethylamino)-~{N}-(2-methylpropyl)-~{N}-[(3~{S})-piperidin-3-yl]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 6VR "Create component" 2016-07-06 RCSB 6VR "Initial release" 2016-11-02 RCSB #