data_6PV # _chem_comp.id 6PV _chem_comp.name "4-{2-[(3-methoxyphenyl)amino]-4-[(piperidin-4-yl)methoxy]pyrimidin-5-yl}-N-[2-oxo-2-(phenylamino)ethyl]benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C32 H34 N6 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-05-18 _chem_comp.pdbx_modified_date 2017-02-24 _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 566.650 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6PV _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 5K00 _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 6PV C1 C1 C 0 1 Y N N -3.288 -8.980 1.276 -4.688 0.394 -0.578 C1 6PV 1 6PV C2 C2 C 0 1 Y N N -4.721 -9.912 2.789 -2.496 0.926 -0.105 C2 6PV 2 6PV C3 C3 C 0 1 Y N N -5.405 -8.673 2.917 -2.219 -0.442 0.064 C3 6PV 3 6PV O1 O1 O 0 1 N N N -9.336 -8.782 8.047 3.206 -2.996 2.360 O1 6PV 4 6PV O2 O2 O 0 1 N N N -7.818 -4.898 9.528 6.084 -0.868 -0.730 O2 6PV 5 6PV O3 O3 O 0 1 N N N -5.106 -10.992 3.551 -1.519 1.851 0.052 O3 6PV 6 6PV C11 C4 C 0 1 N N N -9.733 -6.228 9.229 5.457 -2.249 1.078 C11 6PV 7 6PV C12 C5 C 0 1 N N N -8.864 -5.253 10.036 6.459 -1.622 0.143 C12 6PV 8 6PV C13 C6 C 0 1 Y N N -8.538 -3.865 12.053 8.711 -1.235 -0.520 C13 6PV 9 6PV C14 C7 C 0 1 Y N N -7.320 -3.199 11.686 8.488 0.079 -0.911 C14 6PV 10 6PV C15 C8 C 0 1 Y N N -6.632 -2.332 12.579 9.421 0.732 -1.693 C15 6PV 11 6PV C16 C9 C 0 1 Y N N -7.178 -2.138 13.868 10.574 0.080 -2.086 C16 6PV 12 6PV C17 C10 C 0 1 Y N N -8.380 -2.789 14.244 10.799 -1.229 -1.699 C17 6PV 13 6PV C18 C11 C 0 1 Y N N -9.064 -3.649 13.341 9.871 -1.888 -0.917 C18 6PV 14 6PV C19 C12 C 0 1 Y N N -4.868 -7.629 2.126 -3.261 -1.354 -0.110 C19 6PV 15 6PV C20 C13 C 0 1 N N N -4.407 -12.241 3.486 -1.885 3.219 -0.138 C20 6PV 16 6PV C21 C14 C 0 1 N N N -4.200 -12.702 4.932 -0.660 4.109 0.080 C21 6PV 17 6PV C22 C15 C 0 1 N N N -3.723 -14.171 4.975 -1.019 5.562 -0.245 C22 6PV 18 6PV C23 C16 C 0 1 N N N -3.556 -14.598 6.447 0.192 6.456 0.033 C23 6PV 19 6PV C24 C17 C 0 1 N N N -2.963 -12.310 7.132 0.973 4.955 1.768 C24 6PV 20 6PV C25 C18 C 0 1 N N N -3.189 -11.802 5.692 -0.214 4.017 1.542 C25 6PV 21 6PV C26 C19 C 0 1 Y N N -1.231 -10.238 0.623 -7.012 -0.100 -0.974 C26 6PV 22 6PV C27 C20 C 0 1 Y N N -1.015 -10.981 1.835 -8.030 0.065 -1.906 C27 6PV 23 6PV C28 C21 C 0 1 Y N N -0.073 -12.032 1.871 -9.069 -0.843 -1.964 C28 6PV 24 6PV C29 C22 C 0 1 Y N N 0.639 -12.342 0.688 -9.099 -1.918 -1.096 C29 6PV 25 6PV C30 C23 C 0 1 Y N N 0.426 -11.628 -0.527 -8.086 -2.088 -0.163 C30 6PV 26 6PV N1 N1 N 0 1 Y N N -3.814 -7.780 1.309 -4.463 -0.903 -0.426 N1 6PV 27 6PV N2 N2 N 0 1 Y N N -3.677 -10.044 1.969 -3.729 1.295 -0.423 N2 6PV 28 6PV C4 C24 C 0 1 Y N N -6.392 -8.417 3.978 -0.857 -0.904 0.419 C4 6PV 29 6PV C5 C25 C 0 1 Y N N -7.192 -9.444 4.537 -0.675 -1.788 1.483 C5 6PV 30 6PV C6 C26 C 0 1 Y N N -8.009 -9.232 5.656 0.586 -2.216 1.811 C6 6PV 31 6PV C7 C27 C 0 1 Y N N -7.999 -7.975 6.300 1.689 -1.766 1.080 C7 6PV 32 6PV C8 C28 C 0 1 Y N N -7.199 -6.942 5.769 1.506 -0.881 0.014 C8 6PV 33 6PV C9 C29 C 0 1 Y N N -6.361 -7.167 4.656 0.244 -0.458 -0.316 C9 6PV 34 6PV C10 C30 C 0 1 N N N -8.841 -7.794 7.519 3.046 -2.226 1.433 C10 6PV 35 6PV N3 N3 N 0 1 N N N -8.999 -6.567 8.019 4.110 -1.792 0.727 N3 6PV 36 6PV N4 N4 N 0 1 N N N -9.268 -4.780 11.215 7.771 -1.898 0.277 N4 6PV 37 6PV N5 N5 N 0 1 N N N -2.576 -13.723 7.111 0.579 6.332 1.444 N5 6PV 38 6PV N6 N6 N 0 1 N N N -2.172 -9.201 0.529 -5.961 0.819 -0.915 N6 6PV 39 6PV O4 O4 O 0 1 N N N 1.119 -11.905 -1.683 -8.117 -3.146 0.690 O4 6PV 40 6PV C31 C31 C 0 1 N N N 1.156 -11.014 -2.794 -9.223 -4.043 0.570 C31 6PV 41 6PV C32 C32 C 0 1 Y N N -0.515 -10.560 -0.551 -7.045 -1.176 -0.098 C32 6PV 42 6PV H1 H1 H 0 1 N N N -10.689 -5.751 8.967 5.508 -3.334 0.989 H1 6PV 43 6PV H2 H2 H 0 1 N N N -9.926 -7.136 9.819 5.684 -1.957 2.103 H2 6PV 44 6PV H3 H3 H 0 1 N N N -6.913 -3.362 10.699 7.587 0.589 -0.604 H3 6PV 45 6PV H4 H4 H 0 1 N N N -5.720 -1.837 12.281 9.248 1.754 -1.997 H4 6PV 46 6PV H5 H5 H 0 1 N N N -6.676 -1.490 14.571 11.302 0.593 -2.698 H5 6PV 47 6PV H6 H6 H 0 1 N N N -8.783 -2.629 15.233 11.701 -1.736 -2.009 H6 6PV 48 6PV H7 H7 H 0 1 N N N -9.981 -4.133 13.641 10.047 -2.909 -0.614 H7 6PV 49 6PV H8 H8 H 0 1 N N N -5.333 -6.656 2.183 -3.087 -2.413 0.012 H8 6PV 50 6PV H9 H9 H 0 1 N N N -5.004 -12.982 2.933 -2.259 3.358 -1.153 H9 6PV 51 6PV H10 H10 H 0 1 N N N -3.436 -12.107 2.988 -2.663 3.490 0.575 H10 6PV 52 6PV H11 H11 H 0 1 N N N -5.167 -12.642 5.454 0.150 3.780 -0.571 H11 6PV 53 6PV H12 H12 H 0 1 N N N -4.468 -14.816 4.486 -1.296 5.642 -1.296 H12 6PV 54 6PV H13 H13 H 0 1 N N N -2.759 -14.262 4.452 -1.855 5.878 0.378 H13 6PV 55 6PV H14 H14 H 0 1 N N N -4.525 -14.519 6.962 1.024 6.148 -0.600 H14 6PV 56 6PV H15 H15 H 0 1 N N N -3.203 -15.639 6.488 -0.065 7.493 -0.184 H15 6PV 57 6PV H16 H16 H 0 1 N N N -2.164 -11.721 7.605 1.284 4.903 2.812 H16 6PV 58 6PV H17 H17 H 0 1 N N N -3.893 -12.196 7.709 1.802 4.655 1.127 H17 6PV 59 6PV H18 H18 H 0 1 N N N -2.229 -11.807 5.155 -1.038 4.309 2.193 H18 6PV 60 6PV H19 H19 H 0 1 N N N -3.581 -10.775 5.731 0.083 2.993 1.767 H19 6PV 61 6PV H20 H20 H 0 1 N N N -1.577 -10.733 2.723 -8.008 0.905 -2.585 H20 6PV 62 6PV H21 H21 H 0 1 N N N 0.100 -12.587 2.781 -9.859 -0.713 -2.689 H21 6PV 63 6PV H22 H22 H 0 1 N N N 1.364 -13.142 0.706 -9.913 -2.626 -1.143 H22 6PV 64 6PV H23 H23 H 0 1 N N N -7.172 -10.425 4.085 -1.527 -2.135 2.049 H23 6PV 65 6PV H24 H24 H 0 1 N N N -8.643 -10.025 6.024 0.727 -2.900 2.635 H24 6PV 66 6PV H25 H25 H 0 1 N N N -7.228 -5.962 6.222 2.357 -0.533 -0.551 H25 6PV 67 6PV H26 H26 H 0 1 N N N -5.694 -6.388 4.318 0.101 0.223 -1.142 H26 6PV 68 6PV H27 H27 H 0 1 N N N -8.575 -5.813 7.517 3.983 -1.178 -0.013 H27 6PV 69 6PV H28 H28 H 0 1 N N N -10.159 -5.089 11.548 8.064 -2.557 0.925 H28 6PV 70 6PV H29 H29 H 0 1 N N N -2.465 -14.033 8.055 1.315 6.983 1.676 H29 6PV 71 6PV H31 H31 H 0 1 N N N -1.997 -8.528 -0.190 -6.123 1.755 -1.111 H31 6PV 72 6PV H32 H32 H 0 1 N N N 1.770 -11.451 -3.595 -9.126 -4.840 1.307 H32 6PV 73 6PV H33 H33 H 0 1 N N N 0.134 -10.848 -3.165 -10.152 -3.500 0.743 H33 6PV 74 6PV H34 H34 H 0 1 N N N 1.593 -10.055 -2.480 -9.235 -4.474 -0.431 H34 6PV 75 6PV H35 H35 H 0 1 N N N -0.680 -10.000 -1.460 -6.255 -1.307 0.627 H35 6PV 76 # 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 6PV C31 O4 SING N N 1 6PV O4 C30 SING N N 2 6PV C32 C30 DOUB Y N 3 6PV C32 C26 SING Y N 4 6PV C30 C29 SING Y N 5 6PV N6 C26 SING N N 6 6PV N6 C1 SING N N 7 6PV C26 C27 DOUB Y N 8 6PV C29 C28 DOUB Y N 9 6PV C1 N1 DOUB Y N 10 6PV C1 N2 SING Y N 11 6PV N1 C19 SING Y N 12 6PV C27 C28 SING Y N 13 6PV N2 C2 DOUB Y N 14 6PV C19 C3 DOUB Y N 15 6PV C2 C3 SING Y N 16 6PV C2 O3 SING N N 17 6PV C3 C4 SING N N 18 6PV C20 O3 SING N N 19 6PV C20 C21 SING N N 20 6PV C4 C5 DOUB Y N 21 6PV C4 C9 SING Y N 22 6PV C5 C6 SING Y N 23 6PV C9 C8 DOUB Y N 24 6PV C21 C22 SING N N 25 6PV C21 C25 SING N N 26 6PV C22 C23 SING N N 27 6PV C6 C7 DOUB Y N 28 6PV C25 C24 SING N N 29 6PV C8 C7 SING Y N 30 6PV C7 C10 SING N N 31 6PV C23 N5 SING N N 32 6PV N5 C24 SING N N 33 6PV C10 N3 SING N N 34 6PV C10 O1 DOUB N N 35 6PV N3 C11 SING N N 36 6PV C11 C12 SING N N 37 6PV O2 C12 DOUB N N 38 6PV C12 N4 SING N N 39 6PV N4 C13 SING N N 40 6PV C14 C13 DOUB Y N 41 6PV C14 C15 SING Y N 42 6PV C13 C18 SING Y N 43 6PV C15 C16 DOUB Y N 44 6PV C18 C17 DOUB Y N 45 6PV C16 C17 SING Y N 46 6PV C11 H1 SING N N 47 6PV C11 H2 SING N N 48 6PV C14 H3 SING N N 49 6PV C15 H4 SING N N 50 6PV C16 H5 SING N N 51 6PV C17 H6 SING N N 52 6PV C18 H7 SING N N 53 6PV C19 H8 SING N N 54 6PV C20 H9 SING N N 55 6PV C20 H10 SING N N 56 6PV C21 H11 SING N N 57 6PV C22 H12 SING N N 58 6PV C22 H13 SING N N 59 6PV C23 H14 SING N N 60 6PV C23 H15 SING N N 61 6PV C24 H16 SING N N 62 6PV C24 H17 SING N N 63 6PV C25 H18 SING N N 64 6PV C25 H19 SING N N 65 6PV C27 H20 SING N N 66 6PV C28 H21 SING N N 67 6PV C29 H22 SING N N 68 6PV C5 H23 SING N N 69 6PV C6 H24 SING N N 70 6PV C8 H25 SING N N 71 6PV C9 H26 SING N N 72 6PV N3 H27 SING N N 73 6PV N4 H28 SING N N 74 6PV N5 H29 SING N N 75 6PV N6 H31 SING N N 76 6PV C31 H32 SING N N 77 6PV C31 H33 SING N N 78 6PV C31 H34 SING N N 79 6PV C32 H35 SING N N 80 # 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 6PV SMILES ACDLabs 12.01 "c2(ncc(c(OCC1CCNCC1)n2)c4ccc(C(=O)NCC(=O)Nc3ccccc3)cc4)Nc5cccc(OC)c5" 6PV InChI InChI 1.03 "InChI=1S/C32H34N6O4/c1-41-27-9-5-8-26(18-27)37-32-35-19-28(31(38-32)42-21-22-14-16-33-17-15-22)23-10-12-24(13-11-23)30(40)34-20-29(39)36-25-6-3-2-4-7-25/h2-13,18-19,22,33H,14-17,20-21H2,1H3,(H,34,40)(H,36,39)(H,35,37,38)" 6PV InChIKey InChI 1.03 AJPBKLULISUYTP-UHFFFAOYSA-N 6PV SMILES_CANONICAL CACTVS 3.385 "COc1cccc(Nc2ncc(c3ccc(cc3)C(=O)NCC(=O)Nc4ccccc4)c(OCC5CCNCC5)n2)c1" 6PV SMILES CACTVS 3.385 "COc1cccc(Nc2ncc(c3ccc(cc3)C(=O)NCC(=O)Nc4ccccc4)c(OCC5CCNCC5)n2)c1" 6PV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "COc1cccc(c1)Nc2ncc(c(n2)OCC3CCNCC3)c4ccc(cc4)C(=O)NCC(=O)Nc5ccccc5" 6PV SMILES "OpenEye OEToolkits" 2.0.4 "COc1cccc(c1)Nc2ncc(c(n2)OCC3CCNCC3)c4ccc(cc4)C(=O)NCC(=O)Nc5ccccc5" # 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 6PV "SYSTEMATIC NAME" ACDLabs 12.01 "4-{2-[(3-methoxyphenyl)amino]-4-[(piperidin-4-yl)methoxy]pyrimidin-5-yl}-N-[2-oxo-2-(phenylamino)ethyl]benzamide" 6PV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "4-[2-[(3-methoxyphenyl)amino]-4-(piperidin-4-ylmethoxy)pyrimidin-5-yl]-~{N}-(2-oxidanylidene-2-phenylazanyl-ethyl)benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6PV "Create component" 2016-05-18 RCSB 6PV "Initial release" 2017-03-01 RCSB #