data_V65 # _chem_comp.id V65 _chem_comp.name "4-[(4-chlorobenzyl)(cyclohexyl)amino]-6-morpholin-4-yl-1,3,5-triazine-2-carboxamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H27 Cl N6 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-06-13 _chem_comp.pdbx_modified_date 2014-09-05 _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 430.931 _chem_comp.one_letter_code ? _chem_comp.three_letter_code V65 _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 4AXM _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 V65 C1 C1 C 0 1 N N N 19.436 30.965 -41.782 -2.672 -2.660 1.583 C1 V65 1 V65 N2 N2 N 0 1 N N N 20.460 30.280 -41.312 -3.853 -2.476 2.206 N2 V65 2 V65 C4 C4 C 0 1 Y N N 18.710 30.425 -42.926 -2.065 -1.552 0.796 C4 V65 3 V65 N5 N5 N 0 1 Y N N 17.674 31.109 -43.414 -0.902 -1.734 0.182 N5 V65 4 V65 C6 C6 C 0 1 Y N N 17.027 30.601 -44.464 -0.359 -0.744 -0.521 C6 V65 5 V65 N10 N10 N 0 1 N N N 15.945 31.345 -44.947 0.850 -0.933 -1.160 N10 V65 6 V65 C14 C14 C 0 1 N N N 15.595 32.624 -44.283 1.535 -2.224 -1.062 C14 V65 7 V65 C15 C15 C 0 1 N N N 14.084 32.895 -44.388 0.638 -3.322 -1.636 C15 V65 8 V65 C16 C16 C 0 1 N N N 13.685 34.269 -43.824 1.355 -4.671 -1.535 C16 V65 9 V65 C17 C17 C 0 1 N N N 14.465 35.373 -44.532 1.660 -4.977 -0.067 C17 V65 10 V65 C18 C18 C 0 1 N N N 15.950 35.113 -44.264 2.556 -3.878 0.507 C18 V65 11 V65 C19 C19 C 0 1 N N N 16.380 33.785 -44.900 1.840 -2.530 0.405 C19 V65 12 V65 C12 C12 C 0 1 N N N 15.141 30.885 -46.110 1.447 0.157 -1.935 C12 V65 13 V65 C22 C22 C 0 1 Y N N 13.823 30.253 -45.717 2.336 0.982 -1.039 C22 V65 14 V65 C23 C23 C 0 1 Y N N 12.599 30.824 -46.097 3.672 0.656 -0.902 C23 V65 15 V65 C24 C24 C 0 1 Y N N 11.393 30.224 -45.725 4.487 1.412 -0.081 C24 V65 16 V65 C25 C25 C 0 1 Y N N 11.417 29.039 -44.972 3.966 2.495 0.604 C25 V65 17 V65 CL CL CL 0 0 N N N 9.936 28.250 -44.474 4.989 3.445 1.635 CL V65 18 V65 C26 C26 C 0 1 Y N N 12.633 28.461 -44.597 2.628 2.821 0.466 C26 V65 19 V65 C27 C27 C 0 1 Y N N 13.827 29.070 -44.973 1.815 2.067 -0.359 C27 V65 20 V65 N7 N7 N 0 1 Y N N 17.382 29.437 -45.029 -0.982 0.427 -0.610 N7 V65 21 V65 C8 C8 C 0 1 Y N N 18.429 28.794 -44.495 -2.146 0.608 0.004 C8 V65 22 V65 N29 N29 N 0 1 N N N 18.869 27.576 -45.019 -2.793 1.823 -0.088 N29 V65 23 V65 C30 C30 C 0 1 N N N 20.038 26.925 -44.373 -4.057 1.805 0.663 C30 V65 24 V65 C31 C31 C 0 1 N N N 20.231 25.479 -44.839 -4.710 3.187 0.584 C31 V65 25 V65 O32 O32 O 0 1 N N N 20.147 25.439 -46.260 -4.901 3.542 -0.788 O32 V65 26 V65 C33 C33 C 0 1 N N N 18.799 25.647 -46.689 -3.690 3.570 -1.549 C33 V65 27 V65 C34 C34 C 0 1 N N N 18.181 26.968 -46.187 -3.026 2.192 -1.492 C34 V65 28 V65 N9 N9 N 0 1 Y N N 19.109 29.266 -43.447 -2.690 -0.385 0.703 N9 V65 29 V65 OXT OXT O 0 1 N Y N 19.515 32.333 -40.620 -2.101 -3.728 1.668 OXT V65 30 V65 H21N H21N H 0 0 N N N 20.975 30.626 -40.528 -4.307 -1.622 2.141 H21N V65 31 V65 H22N H22N H 0 0 N N N 20.721 29.415 -41.740 -4.248 -3.198 2.719 H22N V65 32 V65 H14 H14 H 0 1 N N N 15.859 32.556 -43.217 2.467 -2.184 -1.626 H14 V65 33 V65 H121 H121 H 0 0 N N N 14.934 31.751 -46.755 2.039 -0.259 -2.750 H121 V65 34 V65 H122 H122 H 0 0 N N N 15.730 30.144 -46.670 0.658 0.788 -2.343 H122 V65 35 V65 H151 H151 H 0 0 N N N 13.792 32.852 -45.448 -0.293 -3.363 -1.072 H151 V65 36 V65 H152 H152 H 0 0 N N N 13.547 32.116 -43.827 0.421 -3.105 -2.682 H152 V65 37 V65 H191 H191 H 0 0 N N N 17.455 33.630 -44.726 2.479 -1.747 0.815 H191 V65 38 V65 H192 H192 H 0 0 N N N 16.185 33.821 -45.982 0.908 -2.570 0.970 H192 V65 39 V65 H161 H161 H 0 0 N N N 12.608 34.427 -43.980 0.716 -5.453 -1.944 H161 V65 40 V65 H162 H162 H 0 0 N N N 13.908 34.299 -42.747 2.286 -4.631 -2.099 H162 V65 41 V65 H171 H171 H 0 0 N N N 14.265 35.343 -45.613 0.728 -5.017 0.497 H171 V65 42 V65 H172 H172 H 0 0 N N N 14.175 36.356 -44.133 2.170 -5.937 0.006 H172 V65 43 V65 H181 H181 H 0 0 N N N 16.545 35.931 -44.695 2.774 -4.096 1.553 H181 V65 44 V65 H182 H182 H 0 0 N N N 16.120 35.068 -43.178 3.488 -3.838 -0.057 H182 V65 45 V65 H23 H23 H 0 1 N N N 12.589 31.733 -46.681 4.079 -0.190 -1.437 H23 V65 46 V65 H27 H27 H 0 1 N N N 14.767 28.623 -44.686 0.772 2.324 -0.470 H27 V65 47 V65 H24 H24 H 0 1 N N N 10.452 30.667 -46.014 5.531 1.157 0.026 H24 V65 48 V65 H26 H26 H 0 1 N N N 12.646 27.548 -44.020 2.220 3.666 1.000 H26 V65 49 V65 H301 H301 H 0 0 N N N 20.943 27.499 -44.619 -4.726 1.061 0.231 H301 V65 50 V65 H302 H302 H 0 0 N N N 19.887 26.928 -43.283 -3.858 1.555 1.705 H302 V65 51 V65 H341 H341 H 0 0 N N N 17.137 26.771 -45.904 -2.074 2.224 -2.022 H341 V65 52 V65 H342 H342 H 0 0 N N N 18.206 27.693 -47.014 -3.678 1.454 -1.958 H342 V65 53 V65 H311 H311 H 0 0 N N N 21.218 25.115 -44.517 -5.675 3.163 1.091 H311 V65 54 V65 H312 H312 H 0 0 N N N 19.446 24.843 -44.404 -4.065 3.923 1.064 H312 V65 55 V65 H331 H331 H 0 0 N N N 18.782 25.653 -47.789 -3.917 3.822 -2.585 H331 V65 56 V65 H332 H332 H 0 0 N N N 18.185 24.814 -46.317 -3.015 4.317 -1.131 H332 V65 57 # 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 V65 C1 N2 SING N N 1 V65 C1 C4 SING N N 2 V65 C1 OXT DOUB N N 3 V65 C4 N5 SING Y N 4 V65 C4 N9 DOUB Y N 5 V65 N5 C6 DOUB Y N 6 V65 C6 N10 SING N N 7 V65 C6 N7 SING Y N 8 V65 N10 C14 SING N N 9 V65 N10 C12 SING N N 10 V65 C14 C15 SING N N 11 V65 C14 C19 SING N N 12 V65 C15 C16 SING N N 13 V65 C16 C17 SING N N 14 V65 C17 C18 SING N N 15 V65 C18 C19 SING N N 16 V65 C12 C22 SING N N 17 V65 C22 C23 SING Y N 18 V65 C22 C27 DOUB Y N 19 V65 C23 C24 DOUB Y N 20 V65 C24 C25 SING Y N 21 V65 C25 CL SING N N 22 V65 C25 C26 DOUB Y N 23 V65 C26 C27 SING Y N 24 V65 N7 C8 DOUB Y N 25 V65 C8 N29 SING N N 26 V65 C8 N9 SING Y N 27 V65 N29 C30 SING N N 28 V65 N29 C34 SING N N 29 V65 C30 C31 SING N N 30 V65 C31 O32 SING N N 31 V65 O32 C33 SING N N 32 V65 C33 C34 SING N N 33 V65 N2 H21N SING N N 34 V65 N2 H22N SING N N 35 V65 C14 H14 SING N N 36 V65 C12 H121 SING N N 37 V65 C12 H122 SING N N 38 V65 C15 H151 SING N N 39 V65 C15 H152 SING N N 40 V65 C19 H191 SING N N 41 V65 C19 H192 SING N N 42 V65 C16 H161 SING N N 43 V65 C16 H162 SING N N 44 V65 C17 H171 SING N N 45 V65 C17 H172 SING N N 46 V65 C18 H181 SING N N 47 V65 C18 H182 SING N N 48 V65 C23 H23 SING N N 49 V65 C27 H27 SING N N 50 V65 C24 H24 SING N N 51 V65 C26 H26 SING N N 52 V65 C30 H301 SING N N 53 V65 C30 H302 SING N N 54 V65 C34 H341 SING N N 55 V65 C34 H342 SING N N 56 V65 C31 H311 SING N N 57 V65 C31 H312 SING N N 58 V65 C33 H331 SING N N 59 V65 C33 H332 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 V65 SMILES ACDLabs 12.01 "Clc1ccc(cc1)CN(c2nc(nc(n2)C(=O)N)N3CCOCC3)C4CCCCC4" V65 InChI InChI 1.03 "InChI=1S/C21H27ClN6O2/c22-16-8-6-15(7-9-16)14-28(17-4-2-1-3-5-17)21-25-19(18(23)29)24-20(26-21)27-10-12-30-13-11-27/h6-9,17H,1-5,10-14H2,(H2,23,29)" V65 InChIKey InChI 1.03 WEJFTJFUONLSMW-UHFFFAOYSA-N V65 SMILES_CANONICAL CACTVS 3.385 "NC(=O)c1nc(nc(n1)N(Cc2ccc(Cl)cc2)C3CCCCC3)N4CCOCC4" V65 SMILES CACTVS 3.385 "NC(=O)c1nc(nc(n1)N(Cc2ccc(Cl)cc2)C3CCCCC3)N4CCOCC4" V65 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(ccc1CN(c2nc(nc(n2)N3CCOCC3)C(=O)N)C4CCCCC4)Cl" V65 SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(ccc1CN(c2nc(nc(n2)N3CCOCC3)C(=O)N)C4CCCCC4)Cl" # 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 V65 "SYSTEMATIC NAME" ACDLabs 12.01 "4-[(4-chlorobenzyl)(cyclohexyl)amino]-6-(morpholin-4-yl)-1,3,5-triazine-2-carboxamide" V65 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "4-[(4-chlorophenyl)methyl-cyclohexyl-amino]-6-morpholin-4-yl-1,3,5-triazine-2-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 V65 "Create component" 2012-06-13 EBI V65 "Initial release" 2013-05-08 RCSB V65 "Modify descriptor" 2014-09-05 RCSB #