data_1V5 # _chem_comp.id 1V5 _chem_comp.name "N-[1-(4-fluorophenyl)cyclopropyl]-4-[(trans-4-hydroxycyclohexyl)amino]imidazo[1,2-a]quinoxaline-8-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H26 F N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-06-14 _chem_comp.pdbx_modified_date 2013-08-16 _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 459.515 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1V5 _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 4L7F _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 1V5 F60 F60 F 0 1 N N N -3.278 57.458 -3.232 8.256 1.231 -2.428 F60 1V5 1 1V5 C53 C53 C 0 1 Y N N -3.029 56.260 -2.630 7.418 0.527 -1.635 C53 1V5 2 1V5 C52 C52 C 0 1 Y N N -3.022 56.211 -1.251 6.145 0.213 -2.080 C52 1V5 3 1V5 C51 C51 C 0 1 Y N N -2.790 55.014 -0.589 5.289 -0.508 -1.269 C51 1V5 4 1V5 C54 C54 C 0 1 Y N N -2.792 55.102 -3.365 7.834 0.114 -0.381 C54 1V5 5 1V5 C55 C55 C 0 1 Y N N -2.550 53.885 -2.722 6.976 -0.607 0.428 C55 1V5 6 1V5 C50 C50 C 0 1 Y N N -2.537 53.843 -1.313 5.703 -0.915 -0.014 C50 1V5 7 1V5 C16 C16 C 0 1 N N N -2.324 52.593 -0.516 4.768 -1.700 0.870 C16 1V5 8 1V5 C47 C47 C 0 1 N N N -1.202 51.641 -0.892 5.155 -1.860 2.341 C47 1V5 9 1V5 C31 C31 C 0 1 N N N -2.648 51.264 -1.204 5.258 -3.054 1.389 C31 1V5 10 1V5 N48 N48 N 0 1 N N N -2.746 52.683 0.871 3.343 -1.571 0.554 N48 1V5 11 1V5 C27 C27 C 0 1 N N N -4.033 52.719 1.242 2.724 -0.384 0.707 C27 1V5 12 1V5 O30 O30 O 0 1 N N N -4.939 52.588 0.416 3.366 0.601 1.019 O30 1V5 13 1V5 C39 C39 C 0 1 Y N N -4.319 52.822 2.720 1.268 -0.279 0.496 C39 1V5 14 1V5 C45 C45 C 0 1 Y N N -3.424 53.470 3.575 0.528 -1.416 0.143 C45 1V5 15 1V5 C37 C37 C 0 1 Y N N -3.687 53.536 4.933 -0.816 -1.330 -0.054 C37 1V5 16 1V5 C40 C40 C 0 1 Y N N -5.469 52.241 3.262 0.627 0.950 0.654 C40 1V5 17 1V5 C32 C32 C 0 1 Y N N -5.733 52.319 4.636 -0.740 1.044 0.456 C32 1V5 18 1V5 N41 N41 N 0 1 Y N N -6.850 51.729 5.237 -1.388 2.261 0.610 N41 1V5 19 1V5 C44 C44 C 0 1 Y N N -7.088 51.812 6.556 -2.743 2.326 0.408 C44 1V5 20 1V5 N28 N28 N 0 1 Y N N -8.249 51.175 6.808 -3.127 3.571 0.610 N28 1V5 21 1V5 C46 C46 C 0 1 Y N N -8.725 50.708 5.639 -2.066 4.310 0.937 C46 1V5 22 1V5 C18 C18 C 0 1 Y N N -7.855 51.073 4.675 -0.971 3.511 0.942 C18 1V5 23 1V5 C43 C43 C 0 1 Y N N -6.159 52.464 7.363 -3.463 1.105 0.034 C43 1V5 24 1V5 N42 N42 N 0 1 Y N N -5.050 53.010 6.809 -2.809 -0.028 -0.102 N42 1V5 25 1V5 C33 C33 C 0 1 Y N N -4.824 52.945 5.473 -1.476 -0.100 0.095 C33 1V5 26 1V5 N34 N34 N 0 1 N N N -6.409 52.539 8.689 -4.826 1.144 -0.175 N34 1V5 27 1V5 C26 C26 C 0 1 N N N -5.544 53.236 9.602 -5.545 -0.077 -0.549 C26 1V5 28 1V5 C35 C35 C 0 1 N N N -4.596 52.235 10.274 -6.823 0.295 -1.304 C35 1V5 29 1V5 C19 C19 C 0 1 N N N -3.639 53.019 11.146 -7.574 -0.980 -1.694 C19 1V5 30 1V5 C21 C21 C 0 1 N N N -6.367 53.982 10.646 -5.909 -0.861 0.714 C21 1V5 31 1V5 C36 C36 C 0 1 N N N -5.444 54.718 11.609 -6.660 -2.136 0.324 C36 1V5 32 1V5 C20 C20 C 0 1 N N N -4.431 53.759 12.230 -7.938 -1.764 -0.432 C20 1V5 33 1V5 O17 O17 O 0 1 N N N -3.498 54.444 13.052 -8.639 -2.955 -0.796 O17 1V5 34 1V5 H57 H57 H 0 1 N N N -3.199 57.112 -0.682 5.820 0.531 -3.059 H57 1V5 35 1V5 H56 H56 H 0 1 N N N -2.805 54.986 0.491 4.295 -0.753 -1.615 H56 1V5 36 1V5 H58 H58 H 0 1 N N N -2.795 55.144 -4.444 8.828 0.354 -0.035 H58 1V5 37 1V5 H59 H59 H 0 1 N N N -2.375 52.988 -3.297 7.300 -0.929 1.407 H59 1V5 38 1V5 H12 H12 H 0 1 N N N -0.652 51.103 -0.106 6.085 -1.397 2.671 H12 1V5 39 1V5 H15 H15 H 0 1 N N N -0.513 51.900 -1.710 4.349 -1.869 3.075 H15 1V5 40 1V5 H9 H9 H 0 1 N N N -3.003 51.254 -2.245 4.519 -3.848 1.497 H9 1V5 41 1V5 H1 H1 H 0 1 N N N -3.141 50.458 -0.641 6.255 -3.376 1.092 H1 1V5 42 1V5 H49 H49 H 0 1 N N N -2.044 52.720 1.582 2.846 -2.341 0.236 H49 1V5 43 1V5 H38 H38 H 0 1 N N N -2.527 53.920 3.177 1.028 -2.366 0.026 H38 1V5 44 1V5 H23 H23 H 0 1 N N N -2.998 54.055 5.583 -1.377 -2.212 -0.326 H23 1V5 45 1V5 H24 H24 H 0 1 N N N -6.162 51.726 2.614 1.196 1.825 0.931 H24 1V5 46 1V5 H25 H25 H 0 1 N N N -9.636 50.145 5.499 -2.078 5.366 1.159 H25 1V5 47 1V5 H22 H22 H 0 1 N N N -7.960 50.865 3.620 0.041 3.811 1.168 H22 1V5 48 1V5 H14 H14 H 0 1 N N N -7.308 52.967 8.778 -5.308 1.979 -0.075 H14 1V5 49 1V5 H10 H10 H 0 1 N N N -4.938 53.968 9.049 -4.911 -0.691 -1.188 H10 1V5 50 1V5 H8 H8 H 0 1 N N N -5.172 51.530 10.891 -7.457 0.909 -0.665 H8 1V5 51 1V5 H13 H13 H 0 1 N N N -4.035 51.679 9.509 -6.563 0.853 -2.204 H13 1V5 52 1V5 H29 H29 H 0 1 N N N -2.924 52.330 11.619 -8.484 -0.715 -2.232 H29 1V5 53 1V5 H7 H7 H 0 1 N N N -3.092 53.747 10.529 -6.939 -1.594 -2.333 H7 1V5 54 1V5 H2 H2 H 0 1 N N N -7.022 54.708 10.142 -4.999 -1.126 1.252 H2 1V5 55 1V5 H5 H5 H 0 1 N N N -6.981 53.263 11.208 -6.543 -0.247 1.353 H5 1V5 56 1V5 H3 H3 H 0 1 N N N -4.906 55.506 11.061 -6.026 -2.750 -0.315 H3 1V5 57 1V5 H6 H6 H 0 1 N N N -6.047 55.173 12.409 -6.919 -2.694 1.223 H6 1V5 58 1V5 H4 H4 H 0 1 N N N -4.978 53.015 12.827 -8.572 -1.150 0.207 H4 1V5 59 1V5 H11 H11 H 0 1 N N N -3.962 54.913 13.735 -8.902 -3.502 -0.043 H11 1V5 60 # 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 1V5 C54 C55 DOUB Y N 1 1V5 C54 C53 SING Y N 2 1V5 F60 C53 SING N N 3 1V5 C55 C50 SING Y N 4 1V5 C53 C52 DOUB Y N 5 1V5 C50 C51 DOUB Y N 6 1V5 C50 C16 SING N N 7 1V5 C52 C51 SING Y N 8 1V5 C31 C47 SING N N 9 1V5 C31 C16 SING N N 10 1V5 C47 C16 SING N N 11 1V5 C16 N48 SING N N 12 1V5 O30 C27 DOUB N N 13 1V5 N48 C27 SING N N 14 1V5 C27 C39 SING N N 15 1V5 C39 C40 DOUB Y N 16 1V5 C39 C45 SING Y N 17 1V5 C40 C32 SING Y N 18 1V5 C45 C37 DOUB Y N 19 1V5 C32 N41 SING Y N 20 1V5 C32 C33 DOUB Y N 21 1V5 C18 N41 SING Y N 22 1V5 C18 C46 DOUB Y N 23 1V5 C37 C33 SING Y N 24 1V5 N41 C44 SING Y N 25 1V5 C33 N42 SING Y N 26 1V5 C46 N28 SING Y N 27 1V5 C44 N28 DOUB Y N 28 1V5 C44 C43 SING Y N 29 1V5 N42 C43 DOUB Y N 30 1V5 C43 N34 SING N N 31 1V5 N34 C26 SING N N 32 1V5 C26 C35 SING N N 33 1V5 C26 C21 SING N N 34 1V5 C35 C19 SING N N 35 1V5 C21 C36 SING N N 36 1V5 C19 C20 SING N N 37 1V5 C36 C20 SING N N 38 1V5 C20 O17 SING N N 39 1V5 C52 H57 SING N N 40 1V5 C51 H56 SING N N 41 1V5 C54 H58 SING N N 42 1V5 C55 H59 SING N N 43 1V5 C47 H12 SING N N 44 1V5 C47 H15 SING N N 45 1V5 C31 H9 SING N N 46 1V5 C31 H1 SING N N 47 1V5 N48 H49 SING N N 48 1V5 C45 H38 SING N N 49 1V5 C37 H23 SING N N 50 1V5 C40 H24 SING N N 51 1V5 C46 H25 SING N N 52 1V5 C18 H22 SING N N 53 1V5 N34 H14 SING N N 54 1V5 C26 H10 SING N N 55 1V5 C35 H8 SING N N 56 1V5 C35 H13 SING N N 57 1V5 C19 H29 SING N N 58 1V5 C19 H7 SING N N 59 1V5 C21 H2 SING N N 60 1V5 C21 H5 SING N N 61 1V5 C36 H3 SING N N 62 1V5 C36 H6 SING N N 63 1V5 C20 H4 SING N N 64 1V5 O17 H11 SING N N 65 # 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 1V5 SMILES ACDLabs 12.01 "Fc1ccc(cc1)C6(NC(=O)c3ccc2nc(c4nccn4c2c3)NC5CCC(O)CC5)CC6" 1V5 InChI InChI 1.03 "InChI=1S/C26H26FN5O2/c27-18-4-2-17(3-5-18)26(11-12-26)31-25(34)16-1-10-21-22(15-16)32-14-13-28-24(32)23(30-21)29-19-6-8-20(33)9-7-19/h1-5,10,13-15,19-20,33H,6-9,11-12H2,(H,29,30)(H,31,34)/t19-,20-" 1V5 InChIKey InChI 1.03 MFJOWCFANZXQBU-MXVIHJGJSA-N 1V5 SMILES_CANONICAL CACTVS 3.370 "O[C@@H]1CC[C@H](CC1)Nc2nc3ccc(cc3n4ccnc24)C(=O)NC5(CC5)c6ccc(F)cc6" 1V5 SMILES CACTVS 3.370 "O[CH]1CC[CH](CC1)Nc2nc3ccc(cc3n4ccnc24)C(=O)NC5(CC5)c6ccc(F)cc6" 1V5 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1C2(CC2)NC(=O)c3ccc4c(c3)n5ccnc5c(n4)NC6CCC(CC6)O)F" 1V5 SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1C2(CC2)NC(=O)c3ccc4c(c3)n5ccnc5c(n4)NC6CCC(CC6)O)F" # 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 1V5 "SYSTEMATIC NAME" ACDLabs 12.01 "N-[1-(4-fluorophenyl)cyclopropyl]-4-[(trans-4-hydroxycyclohexyl)amino]imidazo[1,2-a]quinoxaline-8-carboxamide" 1V5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[1-(4-fluorophenyl)cyclopropyl]-4-[(4-oxidanylcyclohexyl)amino]imidazo[1,2-a]quinoxaline-8-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 1V5 "Create component" 2013-06-14 RCSB 1V5 "Initial release" 2013-08-21 RCSB #