data_39F # _chem_comp.id 39F _chem_comp.name "trans-N-{(1S)-1-[4-(3-amino-2H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl}-4-(aminomethyl)cyclohexane-1-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H30 Cl N7 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-07-11 _chem_comp.pdbx_modified_date 2017-11-16 _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 492.016 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 39F _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 4TY7 _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 39F C13 C1 C 0 1 Y N N 43.318 -20.768 29.295 2.690 0.563 0.068 C13 39F 1 39F C18 C2 C 0 1 N N N 37.079 -16.945 29.405 -4.541 1.099 -0.632 C18 39F 2 39F C17 C3 C 0 1 N N N 38.984 -18.488 28.991 -3.004 -0.181 0.834 C17 39F 3 39F C16 C4 C 0 1 Y N N 41.226 -20.624 28.666 0.591 0.066 0.218 C16 39F 4 39F C15 C5 C 0 1 Y N N 43.227 -20.472 27.946 2.010 1.739 0.141 C15 39F 5 39F C19 C6 C 0 1 N N N 38.944 -16.256 27.761 -5.376 0.099 1.500 C19 39F 6 39F C20 C7 C 0 1 N N N 36.208 -15.774 28.914 -5.734 2.057 -0.650 C20 39F 7 39F C21 C8 C 0 1 N N N 38.023 -15.131 27.239 -6.569 1.056 1.482 C21 39F 8 39F C22 C9 C 0 1 N N N 38.124 -17.413 28.380 -4.179 0.762 0.816 C22 39F 9 39F C23 C10 C 0 1 N N N 37.082 -14.619 28.354 -6.931 1.393 0.034 C23 39F 10 39F C24 C11 C 0 1 N N N 39.274 -22.115 28.039 -0.780 -1.675 -0.895 C24 39F 11 39F C11 C12 C 0 1 Y N N 40.095 -23.303 28.516 -1.997 -2.551 -0.749 C11 39F 12 39F C12 C13 C 0 1 Y N N 46.753 -20.913 30.675 6.176 -0.797 0.488 C12 39F 13 39F C1 C14 C 0 1 Y N N 41.700 -25.396 29.466 -4.230 -4.159 -0.481 C1 39F 14 39F C2 C15 C 0 1 Y N N 41.932 -24.862 28.182 -3.020 -4.564 0.050 C2 39F 15 39F C3 C16 C 0 1 Y N N 40.680 -24.874 30.266 -4.326 -2.949 -1.141 C3 39F 16 39F C4 C17 C 0 1 Y N N 45.325 -22.317 32.062 6.244 1.251 -0.914 C4 39F 17 39F C5 C18 C 0 1 Y N N 44.246 -21.941 31.240 4.899 1.348 -0.784 C5 39F 18 39F C6 C19 C 0 1 Y N N 41.130 -23.812 27.714 -1.903 -3.760 -0.084 C6 39F 19 39F C7 C20 C 0 1 Y N N 39.903 -23.809 29.810 -3.209 -2.145 -1.275 C7 39F 20 39F C8 C21 C 0 1 Y N N 45.684 -20.492 29.872 4.778 -0.650 0.590 C8 39F 21 39F C9 C22 C 0 1 Y N N 46.605 -21.796 31.755 6.935 0.192 -0.294 C9 39F 22 39F C10 C23 C 0 1 Y N N 44.428 -21.058 30.158 4.161 0.409 -0.040 C10 39F 23 39F C14 C24 C 0 1 Y N N 47.921 -21.925 32.279 8.270 -0.196 -0.223 C14 39F 24 39F C25 C25 C 0 1 N N N 36.200 -13.451 27.868 -8.124 2.351 0.015 C25 39F 25 39F C26 C26 C 0 1 N N S 39.720 -20.810 28.762 -0.689 -0.725 0.301 C26 39F 26 39F N27 N1 N 0 1 Y N N 48.815 -21.225 31.582 8.333 -1.310 0.525 N27 39F 27 39F N28 N2 N 0 1 Y N N 41.916 -20.362 27.582 0.684 1.421 0.235 N28 39F 28 39F N29 N3 N 0 1 Y N N 48.088 -20.606 30.631 7.052 -1.668 0.958 N29 39F 29 39F N30 N4 N 0 1 Y N N 42.035 -20.946 29.709 1.788 -0.439 0.119 N30 39F 30 39F N31 N5 N 0 1 N N N 48.208 -22.705 33.354 9.342 0.451 -0.818 N31 39F 31 39F N32 N6 N 0 1 N N N 37.011 -12.338 27.449 -8.547 2.580 -1.372 N32 39F 32 39F N33 N7 N 0 1 N N N 38.981 -19.662 28.284 -1.832 0.192 0.283 N33 39F 33 39F O34 O1 O 0 1 N N N 39.596 -18.325 30.053 -3.113 -1.276 1.343 O34 39F 34 39F CL1 CL1 CL 0 0 N N N 44.478 -20.168 26.793 2.694 3.334 0.119 CL1 39F 35 39F H1 H1 H 0 1 N N N 36.419 -17.793 29.640 -4.802 0.184 -1.164 H1 39F 36 39F H2 H2 H 0 1 N N N 37.606 -16.627 30.317 -3.688 1.572 -1.119 H2 39F 37 39F H3 H3 H 0 1 N N N 39.541 -16.648 26.924 -5.119 -0.141 2.531 H3 39F 38 39F H4 H4 H 0 1 N N N 39.615 -15.842 28.528 -5.637 -0.817 0.968 H4 39F 39 39F H5 H5 H 0 1 N N N 35.609 -15.395 29.755 -5.473 2.972 -0.119 H5 39F 40 39F H6 H6 H 0 1 N N N 35.538 -16.134 28.120 -5.992 2.296 -1.682 H6 39F 41 39F H7 H7 H 0 1 N N N 38.643 -14.296 26.881 -7.422 0.584 1.969 H7 39F 42 39F H8 H8 H 0 1 N N N 37.417 -15.520 26.408 -6.309 1.972 2.013 H8 39F 43 39F H9 H9 H 0 1 N N N 37.567 -17.879 27.553 -3.918 1.678 1.347 H9 39F 44 39F H10 H10 H 0 1 N N N 37.709 -14.246 29.177 -7.192 0.478 -0.498 H10 39F 45 39F H11 H11 H 0 1 N N N 39.413 -21.992 26.955 0.114 -2.297 -0.933 H11 39F 46 39F H12 H12 H 0 1 N N N 38.211 -22.301 28.254 -0.858 -1.095 -1.815 H12 39F 47 39F H13 H13 H 0 1 N N N 42.311 -26.208 29.831 -5.102 -4.789 -0.380 H13 39F 48 39F H14 H14 H 0 1 N N N 42.723 -25.259 27.563 -2.945 -5.509 0.566 H14 39F 49 39F H15 H15 H 0 1 N N N 40.492 -25.297 31.242 -5.271 -2.633 -1.556 H15 39F 50 39F H16 H16 H 0 1 N N N 45.181 -22.982 32.901 6.786 1.986 -1.491 H16 39F 51 39F H17 H17 H 0 1 N N N 43.262 -22.336 31.443 4.381 2.165 -1.263 H17 39F 52 39F H18 H18 H 0 1 N N N 41.308 -23.393 26.735 -0.957 -4.076 0.331 H18 39F 53 39F H19 H19 H 0 1 N N N 39.153 -23.374 30.454 -3.284 -1.198 -1.791 H19 39F 54 39F H20 H20 H 0 1 N N N 45.817 -19.773 29.077 4.195 -1.361 1.157 H20 39F 55 39F H21 H21 H 0 1 N N N 35.543 -13.129 28.689 -8.949 1.915 0.580 H21 39F 56 39F H22 H22 H 0 1 N N N 35.587 -13.790 27.020 -7.836 3.299 0.469 H22 39F 57 39F H23 H23 H 0 1 N N N 39.481 -20.945 29.827 -0.701 -1.302 1.225 H23 39F 58 39F H24 H24 H 0 1 N N N 49.802 -21.171 31.731 9.147 -1.794 0.736 H24 39F 59 39F H25 H25 H 0 1 N N N 41.557 -20.130 26.678 -0.054 2.047 0.302 H25 39F 60 39F H27 H27 H 0 1 N N N 47.367 -23.122 33.698 9.194 1.254 -1.342 H27 39F 61 39F H28 H28 H 0 1 N N N 48.849 -23.423 33.083 10.240 0.101 -0.710 H28 39F 62 39F H29 H29 H 0 1 N N N 36.421 -11.593 27.138 -9.335 3.210 -1.411 H29 39F 63 39F H30 H30 H 0 1 N N N 37.568 -12.023 28.218 -7.781 2.924 -1.932 H30 39F 64 39F H32 H32 H 0 1 N N N 38.464 -19.726 27.431 -1.745 1.068 -0.124 H32 39F 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 39F CL1 C15 SING N N 1 39F C21 C19 SING N N 2 39F C21 C23 SING N N 3 39F N32 C25 SING N N 4 39F N28 C15 SING Y N 5 39F N28 C16 SING Y N 6 39F C6 C2 DOUB Y N 7 39F C6 C11 SING Y N 8 39F C19 C22 SING N N 9 39F C25 C23 SING N N 10 39F C15 C13 DOUB Y N 11 39F C24 C11 SING N N 12 39F C24 C26 SING N N 13 39F C2 C1 SING Y N 14 39F N33 C26 SING N N 15 39F N33 C17 SING N N 16 39F C23 C20 SING N N 17 39F C22 C17 SING N N 18 39F C22 C18 SING N N 19 39F C11 C7 DOUB Y N 20 39F C16 C26 SING N N 21 39F C16 N30 DOUB Y N 22 39F C20 C18 SING N N 23 39F C17 O34 DOUB N N 24 39F C13 N30 SING Y N 25 39F C13 C10 SING N N 26 39F C1 C3 DOUB Y N 27 39F C7 C3 SING Y N 28 39F C8 C10 DOUB Y N 29 39F C8 C12 SING Y N 30 39F C10 C5 SING Y N 31 39F N29 C12 DOUB Y N 32 39F N29 N27 SING Y N 33 39F C12 C9 SING Y N 34 39F C5 C4 DOUB Y N 35 39F N27 C14 SING Y N 36 39F C9 C4 SING Y N 37 39F C9 C14 DOUB Y N 38 39F C14 N31 SING N N 39 39F C18 H1 SING N N 40 39F C18 H2 SING N N 41 39F C19 H3 SING N N 42 39F C19 H4 SING N N 43 39F C20 H5 SING N N 44 39F C20 H6 SING N N 45 39F C21 H7 SING N N 46 39F C21 H8 SING N N 47 39F C22 H9 SING N N 48 39F C23 H10 SING N N 49 39F C24 H11 SING N N 50 39F C24 H12 SING N N 51 39F C1 H13 SING N N 52 39F C2 H14 SING N N 53 39F C3 H15 SING N N 54 39F C4 H16 SING N N 55 39F C5 H17 SING N N 56 39F C6 H18 SING N N 57 39F C7 H19 SING N N 58 39F C8 H20 SING N N 59 39F C25 H21 SING N N 60 39F C25 H22 SING N N 61 39F C26 H23 SING N N 62 39F N27 H24 SING N N 63 39F N28 H25 SING N N 64 39F N31 H27 SING N N 65 39F N31 H28 SING N N 66 39F N32 H29 SING N N 67 39F N32 H30 SING N N 68 39F N33 H32 SING N N 69 # 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 39F SMILES ACDLabs 12.01 "c3(nc(C(Cc1ccccc1)NC(=O)C2CCC(CC2)CN)nc3Cl)c4ccc5c(c4)nnc5N" 39F InChI InChI 1.03 "InChI=1S/C26H30ClN7O/c27-23-22(18-10-11-19-20(13-18)33-34-24(19)29)31-25(32-23)21(12-15-4-2-1-3-5-15)30-26(35)17-8-6-16(14-28)7-9-17/h1-5,10-11,13,16-17,21H,6-9,12,14,28H2,(H,30,35)(H,31,32)(H3,29,33,34)/t16-,17-,21-/m0/s1" 39F InChIKey InChI 1.03 IOLSRAXZCKDSPO-FIKGOQFSSA-N 39F SMILES_CANONICAL CACTVS 3.385 "NC[C@H]1CC[C@@H](CC1)C(=O)N[C@@H](Cc2ccccc2)c3[nH]c(Cl)c(n3)c4ccc5c(N)[nH]nc5c4" 39F SMILES CACTVS 3.385 "NC[CH]1CC[CH](CC1)C(=O)N[CH](Cc2ccccc2)c3[nH]c(Cl)c(n3)c4ccc5c(N)[nH]nc5c4" 39F SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)C[C@@H](c2[nH]c(c(n2)c3ccc4c(c3)n[nH]c4N)Cl)NC(=O)C5CCC(CC5)CN" 39F SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)CC(c2[nH]c(c(n2)c3ccc4c(c3)n[nH]c4N)Cl)NC(=O)C5CCC(CC5)CN" # 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 39F "SYSTEMATIC NAME" ACDLabs 12.01 "trans-N-{(1S)-1-[4-(3-amino-2H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl}-4-(aminomethyl)cyclohexane-1-carboxamide" 39F "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-(aminomethyl)-~{N}-[(1~{S})-1-[4-(3-azanyl-2~{H}-indazol-6-yl)-5-chloranyl-1~{H}-imidazol-2-yl]-2-phenyl-ethyl]cyclohexane-1-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 39F "Create component" 2014-07-11 RCSB 39F "Modify descriptor" 2014-09-05 RCSB 39F "Initial release" 2014-12-03 RCSB 39F "Other modification" 2017-11-16 RCSB #