data_S72 # _chem_comp.id S72 _chem_comp.name "1-benzyl-N-[cis-4-(2-{[(4-fluorophenyl)methyl][2-(methylamino)-2-oxoethyl]amino}-2-oxoethyl)cyclohexyl]-5-methyl-1H-1,2,3-triazole-4-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H35 F N6 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-03-24 _chem_comp.pdbx_modified_date 2016-11-25 _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 534.625 _chem_comp.one_letter_code ? _chem_comp.three_letter_code S72 _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 5g0t _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 S72 C C C 0 1 N N N -3.377 4.104 27.012 -5.247 -1.150 1.863 C S72 1 S72 F F F 0 1 N N N -16.231 3.877 24.433 4.371 -5.794 -0.177 F S72 2 S72 N N N 0 1 Y N N -6.883 5.049 27.713 -3.272 0.294 -0.862 N S72 3 S72 O O O 0 1 N N N -4.376 6.808 25.835 -3.099 0.516 2.708 O S72 4 S72 C1 C1 C 0 1 Y N N -4.821 4.293 27.342 -4.611 -0.695 0.574 C1 S72 5 S72 N1 N1 N 0 1 Y N N -6.835 3.816 28.164 -4.124 -0.377 -1.556 N1 S72 6 S72 O1 O1 O 0 1 N N N -11.235 9.725 23.557 3.827 0.562 1.806 O1 S72 7 S72 C2 C2 C 0 1 Y N N -5.645 5.386 27.258 -3.530 0.130 0.447 C2 S72 8 S72 N2 N2 N 0 1 Y N N -5.572 3.365 27.982 -5.000 -1.025 -0.674 N2 S72 9 S72 O2 O2 O 0 1 N N N -13.498 6.801 26.730 6.011 2.679 -0.840 O2 S72 10 S72 C3 C3 C 0 1 N N N -5.260 1.985 28.365 -6.122 -1.894 -1.038 C3 S72 11 S72 N3 N3 N 0 1 N N N -6.383 7.537 26.607 -1.720 1.537 1.298 N3 S72 12 S72 C4 C4 C 0 1 Y N N -5.414 1.030 27.210 -7.371 -1.065 -1.191 C4 S72 13 S72 N4 N4 N 0 1 N N N -12.942 9.217 24.943 4.769 0.459 -0.200 N4 S72 14 S72 C5 C5 C 0 1 Y N N -6.649 0.833 26.602 -7.693 -0.522 -2.421 C5 S72 15 S72 N5 N5 N 0 1 N N N -12.819 8.292 28.263 5.602 2.688 -3.020 N5 S72 16 S72 C6 C6 C 0 1 Y N N -6.775 -0.017 25.512 -8.839 0.239 -2.562 C6 S72 17 S72 C7 C7 C 0 1 Y N N -5.661 -0.654 24.997 -9.662 0.456 -1.473 C7 S72 18 S72 C8 C8 C 0 1 Y N N -4.424 -0.431 25.566 -9.340 -0.087 -0.243 C8 S72 19 S72 C9 C9 C 0 1 Y N N -4.299 0.420 26.654 -8.197 -0.852 -0.104 C9 S72 20 S72 C10 C10 C 0 1 N N N -5.399 6.631 26.498 -2.773 0.737 1.558 C10 S72 21 S72 C11 C11 C 0 1 N N N -6.426 8.745 25.783 -0.969 2.141 2.401 C11 S72 22 S72 C12 C12 C 0 1 N N N -6.930 9.934 26.592 -0.285 3.420 1.914 C12 S72 23 S72 C13 C13 C 0 1 N N N -8.422 9.850 26.874 0.672 3.082 0.769 C13 S72 24 S72 C14 C14 C 0 1 N N N -9.237 9.745 25.592 1.731 2.095 1.264 C14 S72 25 S72 C15 C15 C 0 1 N N N -8.787 8.504 24.824 1.048 0.816 1.752 C15 S72 26 S72 C16 C16 C 0 1 N N N -7.278 8.522 24.528 0.091 1.154 2.896 C16 S72 27 S72 C17 C17 C 0 1 N N N -10.739 9.757 25.888 2.688 1.758 0.119 C17 S72 28 S72 C18 C18 C 0 1 N N N -11.655 9.566 24.698 3.802 0.884 0.637 C18 S72 29 S72 C19 C19 C 0 1 N N N -13.921 8.976 23.875 5.852 -0.391 0.303 C19 S72 30 S72 C20 C20 C 0 1 Y N N -14.563 7.609 23.969 5.455 -1.839 0.174 C20 S72 31 S72 C21 C21 C 0 1 Y N N -15.832 7.455 24.519 5.754 -2.537 -0.980 C21 S72 32 S72 C22 C22 C 0 1 Y N N -16.406 6.204 24.666 5.391 -3.865 -1.100 C22 S72 33 S72 C23 C23 C 0 1 Y N N -15.674 5.109 24.292 4.727 -4.496 -0.062 C23 S72 34 S72 C24 C24 C 0 1 Y N N -14.404 5.203 23.779 4.427 -3.796 1.094 C24 S72 35 S72 C25 C25 C 0 1 Y N N -13.851 6.464 23.625 4.796 -2.469 1.213 C25 S72 36 S72 C26 C26 C 0 1 N N N -13.486 9.152 26.289 4.739 0.847 -1.612 C26 S72 37 S72 C27 C27 C 0 1 N N N -13.019 7.899 27.011 5.497 2.137 -1.795 C27 S72 38 S72 C28 C28 C 0 1 N N N -13.697 7.902 29.352 6.339 3.942 -3.198 C28 S72 39 S72 H H H 0 1 N N N -2.761 4.412 27.870 -6.026 -0.444 2.152 H S72 40 S72 HA HA H 0 1 N N N -3.188 3.044 26.787 -5.686 -2.137 1.723 HA S72 41 S72 HB HB H 0 1 N N N -3.118 4.717 26.136 -4.490 -1.196 2.645 HB S72 42 S72 H3 H3 H 0 1 N N N -4.221 1.943 28.725 -5.901 -2.396 -1.980 H3 S72 43 S72 H3A H3A H 0 1 N N N -5.941 1.678 29.173 -6.273 -2.638 -0.256 H3A S72 44 S72 HN3 HN3 H 0 1 N N N -7.111 7.381 27.274 -1.460 1.714 0.380 HN3 S72 45 S72 H5 H5 H 0 1 N N N -7.520 1.347 26.982 -7.050 -0.691 -3.272 H5 S72 46 S72 HN5 HN5 H 0 1 N N N -12.034 8.879 28.464 5.190 2.255 -3.784 HN5 S72 47 S72 H6 H6 H 0 1 N N N -7.745 -0.181 25.065 -9.090 0.664 -3.522 H6 S72 48 S72 H7 H7 H 0 1 N N N -5.759 -1.322 24.154 -10.557 1.051 -1.582 H7 S72 49 S72 H8 H8 H 0 1 N N N -3.550 -0.921 25.163 -9.983 0.083 0.608 H8 S72 50 S72 H9 H9 H 0 1 N N N -3.322 0.610 27.073 -7.947 -1.280 0.856 H9 S72 51 S72 H11 H11 H 0 1 N N N -5.403 8.976 25.452 -1.651 2.381 3.217 H11 S72 52 S72 H12 H12 H 0 1 N N N -6.390 9.964 27.550 -1.040 4.123 1.561 H12 S72 53 S72 H12A H12A H 0 0 N N N -6.728 10.857 26.028 0.274 3.869 2.735 H12A S72 54 S72 H13 H13 H 0 1 N N N -8.617 8.962 27.493 0.113 2.633 -0.052 H13 S72 55 S72 H13A H13A H 0 0 N N N -8.732 10.753 27.420 1.158 3.994 0.422 H13A S72 56 S72 H14 H14 H 0 1 N N N -9.009 10.625 24.973 2.290 2.544 2.085 H14 S72 57 S72 H15 H15 H 0 1 N N N -9.020 7.612 25.424 0.489 0.367 0.931 H15 S72 58 S72 H15A H15A H 0 0 N N N -9.335 8.459 23.871 1.803 0.113 2.105 H15A S72 59 S72 H16 H16 H 0 1 N N N -7.070 9.333 23.814 0.650 1.602 3.717 H16 S72 60 S72 H16A H16A H 0 0 N N N -6.997 7.558 24.080 -0.396 0.242 3.244 H16A S72 61 S72 H17 H17 H 0 1 N N N -10.947 8.949 26.605 2.146 1.229 -0.664 H17 S72 62 S72 H17A H17A H 0 0 N N N -10.983 10.726 26.348 3.108 2.678 -0.287 H17A S72 63 S72 H19 H19 H 0 1 N N N -14.709 9.740 23.941 6.756 -0.209 -0.278 H19 S72 64 S72 H19A H19A H 0 0 N N N -13.410 9.059 22.904 6.040 -0.157 1.351 H19A S72 65 S72 H21 H21 H 0 1 N N N -16.380 8.329 24.838 6.273 -2.044 -1.790 H21 S72 66 S72 H22 H22 H 0 1 N N N -17.404 6.095 25.065 5.625 -4.410 -2.002 H22 S72 67 S72 H24 H24 H 0 1 N N N -13.851 4.318 23.503 3.908 -4.287 1.904 H24 S72 68 S72 H25 H25 H 0 1 N N N -12.850 6.560 23.231 4.565 -1.924 2.116 H25 S72 69 S72 H26 H26 H 0 1 N N N -13.154 10.036 26.853 5.202 0.065 -2.214 H26 S72 70 S72 H26A H26A H 0 0 N N N -14.584 9.145 26.232 3.705 0.985 -1.929 H26A S72 71 S72 H28 H28 H 0 1 N N N -13.335 8.344 30.292 6.316 4.231 -4.249 H28 S72 72 S72 H28A H28A H 0 0 N N N -14.717 8.260 29.147 5.876 4.724 -2.596 H28A S72 73 S72 H28B H28B H 0 0 N N N -13.705 6.806 29.442 7.372 3.805 -2.882 H28B S72 74 # 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 S72 C C1 SING N N 1 S72 F C23 SING N N 2 S72 N N1 DOUB Y N 3 S72 N C2 SING Y N 4 S72 O C10 DOUB N N 5 S72 C1 C2 DOUB Y N 6 S72 C1 N2 SING Y N 7 S72 N1 N2 SING Y N 8 S72 O1 C18 DOUB N N 9 S72 C2 C10 SING N N 10 S72 N2 C3 SING N N 11 S72 O2 C27 DOUB N N 12 S72 C3 C4 SING N N 13 S72 N3 C10 SING N N 14 S72 N3 C11 SING N N 15 S72 C4 C5 DOUB Y N 16 S72 C4 C9 SING Y N 17 S72 N4 C18 SING N N 18 S72 N4 C19 SING N N 19 S72 N4 C26 SING N N 20 S72 C5 C6 SING Y N 21 S72 N5 C27 SING N N 22 S72 N5 C28 SING N N 23 S72 C6 C7 DOUB Y N 24 S72 C7 C8 SING Y N 25 S72 C8 C9 DOUB Y N 26 S72 C11 C12 SING N N 27 S72 C11 C16 SING N N 28 S72 C12 C13 SING N N 29 S72 C13 C14 SING N N 30 S72 C14 C15 SING N N 31 S72 C14 C17 SING N N 32 S72 C15 C16 SING N N 33 S72 C17 C18 SING N N 34 S72 C19 C20 SING N N 35 S72 C20 C21 DOUB Y N 36 S72 C20 C25 SING Y N 37 S72 C21 C22 SING Y N 38 S72 C22 C23 DOUB Y N 39 S72 C23 C24 SING Y N 40 S72 C24 C25 DOUB Y N 41 S72 C26 C27 SING N N 42 S72 C H SING N N 43 S72 C HA SING N N 44 S72 C HB SING N N 45 S72 C3 H3 SING N N 46 S72 C3 H3A SING N N 47 S72 N3 HN3 SING N N 48 S72 C5 H5 SING N N 49 S72 N5 HN5 SING N N 50 S72 C6 H6 SING N N 51 S72 C7 H7 SING N N 52 S72 C8 H8 SING N N 53 S72 C9 H9 SING N N 54 S72 C11 H11 SING N N 55 S72 C12 H12 SING N N 56 S72 C12 H12A SING N N 57 S72 C13 H13 SING N N 58 S72 C13 H13A SING N N 59 S72 C14 H14 SING N N 60 S72 C15 H15 SING N N 61 S72 C15 H15A SING N N 62 S72 C16 H16 SING N N 63 S72 C16 H16A SING N N 64 S72 C17 H17 SING N N 65 S72 C17 H17A SING N N 66 S72 C19 H19 SING N N 67 S72 C19 H19A SING N N 68 S72 C21 H21 SING N N 69 S72 C22 H22 SING N N 70 S72 C24 H24 SING N N 71 S72 C25 H25 SING N N 72 S72 C26 H26 SING N N 73 S72 C26 H26A SING N N 74 S72 C28 H28 SING N N 75 S72 C28 H28A SING N N 76 S72 C28 H28B SING N N 77 # 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 S72 SMILES ACDLabs 12.01 "Cc1c(nnn1Cc2ccccc2)C(=O)NC3CCC(CC3)CC(=O)N(Cc4ccc(F)cc4)CC(=O)NC" S72 InChI InChI 1.03 "InChI=1S/C29H35FN6O3/c1-20-28(33-34-36(20)18-22-6-4-3-5-7-22)29(39)32-25-14-10-21(11-15-25)16-27(38)35(19-26(37)31-2)17-23-8-12-24(30)13-9-23/h3-9,12-13,21,25H,10-11,14-19H2,1-2H3,(H,31,37)(H,32,39)/t21-,25+" S72 InChIKey InChI 1.03 VLFIXXJBXZWQID-IVHGUIJPSA-N S72 SMILES_CANONICAL CACTVS 3.385 "CNC(=O)CN(Cc1ccc(F)cc1)C(=O)C[C@H]2CC[C@H](CC2)NC(=O)c3nnn(Cc4ccccc4)c3C" S72 SMILES CACTVS 3.385 "CNC(=O)CN(Cc1ccc(F)cc1)C(=O)C[CH]2CC[CH](CC2)NC(=O)c3nnn(Cc4ccccc4)c3C" S72 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1c(nnn1Cc2ccccc2)C(=O)NC3CCC(CC3)CC(=O)N(Cc4ccc(cc4)F)CC(=O)NC" S72 SMILES "OpenEye OEToolkits" 1.7.6 "Cc1c(nnn1Cc2ccccc2)C(=O)NC3CCC(CC3)CC(=O)N(Cc4ccc(cc4)F)CC(=O)NC" # 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 S72 "SYSTEMATIC NAME" ACDLabs 12.01 "1-benzyl-N-[cis-4-(2-{[(4-fluorophenyl)methyl][2-(methylamino)-2-oxoethyl]amino}-2-oxoethyl)cyclohexyl]-5-methyl-1H-1,2,3-triazole-4-carboxamide" S72 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[4-[2-[(4-fluorophenyl)methyl-[2-(methylamino)-2-oxidanylidene-ethyl]amino]-2-oxidanylidene-ethyl]cyclohexyl]-5-methyl-1-(phenylmethyl)-1,2,3-triazole-4-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 S72 "Create component" 2016-03-24 EBI S72 "Initial release" 2016-11-30 RCSB #