data_6V4 # _chem_comp.id 6V4 _chem_comp.name "N-(2-isopropoxy-4-(4-methylpiperazine-1-carbonyl)phenyl)-2-(3-(3-phenylureido)phenyl)thiazole-4-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C32 H34 N6 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-07-01 _chem_comp.pdbx_modified_date 2016-11-11 _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 598.715 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ? _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 5GJF _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 6V4 C1 C1 C 0 1 Y N N -16.650 -50.384 -19.206 -5.734 -1.234 0.476 C1 6V4 1 6V4 C2 C2 C 0 1 Y N N -15.406 -50.854 -19.629 -5.216 0.048 0.677 C2 6V4 2 6V4 C3 C3 C 0 1 Y N N -14.282 -50.671 -18.839 -3.852 0.255 0.628 C3 6V4 3 6V4 C4 C4 C 0 1 Y N N -14.377 -49.960 -17.611 -2.993 -0.816 0.379 C4 6V4 4 6V4 C5 C5 C 0 1 Y N N -15.627 -49.495 -17.202 -3.508 -2.091 0.179 C5 6V4 5 6V4 C6 C6 C 0 1 Y N N -16.746 -49.700 -17.992 -4.868 -2.303 0.227 C6 6V4 6 6V4 C7 C7 C 0 1 N N N -17.843 -50.606 -20.092 -7.191 -1.461 0.534 C7 6V4 7 6V4 C12 C8 C 0 1 N N N -20.129 -51.361 -19.774 -7.531 0.680 -0.611 C12 6V4 8 6V4 C13 C9 C 0 1 N N N -21.293 -51.079 -18.834 -8.090 0.815 -2.032 C13 6V4 9 6V4 C15 C10 C 0 1 N N N -20.768 -48.755 -18.812 -9.964 -0.636 -1.517 C15 6V4 10 6V4 O8 O1 O 0 1 N N N -17.675 -50.971 -21.243 -7.631 -2.450 1.088 O8 6V4 11 6V4 N9 N1 N 0 1 N N N -19.075 -50.350 -19.605 -8.034 -0.573 -0.028 N9 6V4 12 6V4 O10 O2 O 0 1 N N N -13.029 -51.093 -19.230 -3.346 1.502 0.822 O10 6V4 13 6V4 N11 N2 N 0 1 N N N -13.193 -49.786 -16.840 -1.614 -0.606 0.329 N11 6V4 14 6V4 N14 N3 N 0 1 N N N -21.824 -49.735 -19.048 -9.553 0.692 -1.992 N14 6V4 15 6V4 C16 C11 C 0 1 N N N -19.595 -48.983 -19.752 -9.481 -0.830 -0.075 C16 6V4 16 6V4 C17 C12 C 0 1 N N N -22.973 -49.481 -18.169 -10.142 0.986 -3.306 C17 6V4 17 6V4 C18 C13 C 0 1 N N N -12.806 -48.746 -16.031 -0.768 -1.612 0.627 C18 6V4 18 6V4 C19 C14 C 0 1 Y N N -11.409 -48.847 -15.538 0.683 -1.368 0.663 C19 6V4 19 6V4 O20 O3 O 0 1 N N N -13.527 -47.803 -15.706 -1.204 -2.723 0.865 O20 6V4 20 6V4 S21 S1 S 0 1 Y N N -9.170 -48.349 -14.474 3.155 -1.686 0.902 S21 6V4 21 6V4 C22 C15 C 0 1 Y N N -10.765 -47.851 -14.885 1.576 -2.341 0.956 C22 6V4 22 6V4 C23 C16 C 0 1 Y N N -9.473 -49.878 -15.227 2.505 -0.108 0.475 C23 6V4 23 6V4 N24 N4 N 0 1 Y N N -10.676 -50.008 -15.729 1.211 -0.179 0.407 N24 6V4 24 6V4 C25 C17 C 0 1 Y N N -8.440 -50.930 -15.240 3.309 1.111 0.233 C25 6V4 25 6V4 C26 C18 C 0 1 N N N -12.499 -52.412 -18.863 -4.277 2.539 1.138 C26 6V4 26 6V4 C27 C19 C 0 1 N N N -13.090 -53.513 -19.703 -4.428 2.644 2.656 C27 6V4 27 6V4 C28 C20 C 0 1 N N N -10.986 -52.299 -19.002 -3.767 3.870 0.582 C28 6V4 28 6V4 C29 C21 C 0 1 Y N N -8.809 -52.264 -15.374 2.678 2.312 -0.095 C29 6V4 29 6V4 C30 C22 C 0 1 Y N N -7.847 -53.261 -15.374 3.430 3.447 -0.320 C30 6V4 30 6V4 C31 C23 C 0 1 Y N N -6.505 -52.942 -15.244 4.808 3.400 -0.222 C31 6V4 31 6V4 C32 C24 C 0 1 Y N N -6.120 -51.614 -15.112 5.445 2.208 0.103 C32 6V4 32 6V4 C33 C25 C 0 1 Y N N -7.089 -50.612 -15.105 4.699 1.064 0.336 C33 6V4 33 6V4 N34 N5 N 0 1 N N N -4.738 -51.348 -14.960 6.841 2.165 0.200 N34 6V4 34 6V4 C35 C26 C 0 1 N N N -4.012 -50.332 -15.527 7.508 1.053 -0.167 C35 6V4 35 6V4 N36 N6 N 0 1 N N N -2.656 -50.560 -15.489 8.841 0.975 0.016 N36 6V4 36 6V4 O37 O4 O 0 1 N N N -4.525 -49.331 -16.016 6.907 0.120 -0.664 O37 6V4 37 6V4 C38 C27 C 0 1 Y N N -1.610 -49.742 -15.994 9.548 -0.136 -0.456 C38 6V4 38 6V4 C39 C28 C 0 1 Y N N -1.826 -48.611 -16.784 9.157 -0.762 -1.632 C39 6V4 39 6V4 C40 C29 C 0 1 Y N N -0.750 -47.865 -17.240 9.861 -1.856 -2.097 C40 6V4 40 6V4 C41 C30 C 0 1 Y N N 0.541 -48.234 -16.919 10.954 -2.327 -1.394 C41 6V4 41 6V4 C42 C31 C 0 1 Y N N 0.762 -49.351 -16.136 11.346 -1.706 -0.222 C42 6V4 42 6V4 C43 C32 C 0 1 Y N N -0.305 -50.108 -15.674 10.646 -0.612 0.249 C43 6V4 43 6V4 H1 H1 H 0 1 N N N -15.319 -51.363 -20.577 -5.883 0.876 0.869 H1 6V4 44 6V4 H2 H2 H 0 1 N N N -15.723 -48.971 -16.262 -2.841 -2.918 -0.014 H2 6V4 45 6V4 H3 H3 H 0 1 N N N -17.705 -49.326 -17.665 -5.266 -3.295 0.072 H3 6V4 46 6V4 H4 H4 H 0 1 N N N -20.489 -51.339 -20.813 -6.442 0.656 -0.647 H4 6V4 47 6V4 H5 H5 H 0 1 N N N -19.716 -52.356 -19.551 -7.861 1.525 -0.006 H5 6V4 48 6V4 H6 H6 H 0 1 N N N -22.090 -51.814 -19.018 -7.818 1.789 -2.439 H6 6V4 49 6V4 H7 H7 H 0 1 N N N -20.945 -51.167 -17.794 -7.675 0.029 -2.662 H7 6V4 50 6V4 H8 H8 H 0 1 N N N -20.419 -48.845 -17.773 -11.050 -0.715 -1.551 H8 6V4 51 6V4 H9 H9 H 0 1 N N N -21.171 -47.745 -18.977 -9.523 -1.403 -2.155 H9 6V4 52 6V4 H10 H10 H 0 1 N N N -12.539 -50.541 -16.896 -1.265 0.264 0.081 H10 6V4 53 6V4 H12 H12 H 0 1 N N N -18.796 -48.265 -19.515 -9.999 -0.132 0.581 H12 6V4 54 6V4 H13 H13 H 0 1 N N N -19.928 -48.832 -20.789 -9.681 -1.854 0.243 H13 6V4 55 6V4 H14 H14 H 0 1 N N N -23.355 -48.465 -18.348 -9.752 0.285 -4.044 H14 6V4 56 6V4 H15 H15 H 0 1 N N N -23.766 -50.213 -18.381 -11.226 0.887 -3.248 H15 6V4 57 6V4 H16 H16 H 0 1 N N N -22.659 -49.575 -17.119 -9.885 2.004 -3.599 H16 6V4 58 6V4 H17 H17 H 0 1 N N N -11.190 -46.885 -14.656 1.331 -3.367 1.187 H17 6V4 59 6V4 H18 H18 H 0 1 N N N -12.735 -52.612 -17.807 -5.244 2.306 0.692 H18 6V4 60 6V4 H19 H19 H 0 1 N N N -12.665 -54.479 -19.394 -3.461 2.877 3.102 H19 6V4 61 6V4 H20 H20 H 0 1 N N N -14.181 -53.532 -19.567 -5.139 3.435 2.897 H20 6V4 62 6V4 H21 H21 H 0 1 N N N -12.856 -53.332 -20.762 -4.792 1.696 3.052 H21 6V4 63 6V4 H22 H22 H 0 1 N N N -10.619 -51.480 -18.366 -3.659 3.795 -0.500 H22 6V4 64 6V4 H23 H23 H 0 1 N N N -10.518 -53.244 -18.689 -4.477 4.661 0.823 H23 6V4 65 6V4 H24 H24 H 0 1 N N N -10.729 -52.092 -20.051 -2.799 4.102 1.028 H24 6V4 66 6V4 H25 H25 H 0 1 N N N -9.852 -52.524 -15.479 1.602 2.352 -0.172 H25 6V4 67 6V4 H26 H26 H 0 1 N N N -8.145 -54.294 -15.476 2.940 4.376 -0.573 H26 6V4 68 6V4 H27 H27 H 0 1 N N N -5.760 -53.724 -15.245 5.391 4.291 -0.400 H27 6V4 69 6V4 H28 H28 H 0 1 N N N -6.791 -49.580 -14.994 5.192 0.138 0.594 H28 6V4 70 6V4 H29 H29 H 0 1 N N N -4.231 -51.975 -14.369 7.328 2.936 0.531 H29 6V4 71 6V4 H30 H30 H 0 1 N N N -2.370 -51.411 -15.049 9.310 1.690 0.475 H30 6V4 72 6V4 H31 H31 H 0 1 N N N -2.833 -48.317 -17.040 8.303 -0.395 -2.182 H31 6V4 73 6V4 H32 H32 H 0 1 N N N -0.923 -46.990 -17.850 9.557 -2.343 -3.012 H32 6V4 74 6V4 H33 H33 H 0 1 N N N 1.376 -47.651 -17.279 11.503 -3.182 -1.760 H33 6V4 75 6V4 H34 H34 H 0 1 N N N 1.772 -49.637 -15.882 12.200 -2.077 0.326 H34 6V4 76 6V4 H35 H35 H 0 1 N N N -0.123 -50.982 -15.066 10.956 -0.125 1.162 H35 6V4 77 # 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 6V4 O8 C7 DOUB N N 1 6V4 C7 N9 SING N N 2 6V4 C7 C1 SING N N 3 6V4 C12 N9 SING N N 4 6V4 C12 C13 SING N N 5 6V4 C16 N9 SING N N 6 6V4 C16 C15 SING N N 7 6V4 C27 C26 SING N N 8 6V4 C2 C1 DOUB Y N 9 6V4 C2 C3 SING Y N 10 6V4 O10 C26 SING N N 11 6V4 O10 C3 SING N N 12 6V4 C1 C6 SING Y N 13 6V4 N14 C13 SING N N 14 6V4 N14 C15 SING N N 15 6V4 N14 C17 SING N N 16 6V4 C28 C26 SING N N 17 6V4 C3 C4 DOUB Y N 18 6V4 C6 C5 DOUB Y N 19 6V4 C4 C5 SING Y N 20 6V4 C4 N11 SING N N 21 6V4 C40 C41 DOUB Y N 22 6V4 C40 C39 SING Y N 23 6V4 C41 C42 SING Y N 24 6V4 N11 C18 SING N N 25 6V4 C39 C38 DOUB Y N 26 6V4 C42 C43 DOUB Y N 27 6V4 C18 O20 DOUB N N 28 6V4 C18 C19 SING N N 29 6V4 O37 C35 DOUB N N 30 6V4 C38 C43 SING Y N 31 6V4 C38 N36 SING N N 32 6V4 N24 C19 SING Y N 33 6V4 N24 C23 DOUB Y N 34 6V4 C19 C22 DOUB Y N 35 6V4 C35 N36 SING N N 36 6V4 C35 N34 SING N N 37 6V4 C30 C29 SING Y N 38 6V4 C30 C31 DOUB Y N 39 6V4 C29 C25 DOUB Y N 40 6V4 C31 C32 SING Y N 41 6V4 C25 C23 SING N N 42 6V4 C25 C33 SING Y N 43 6V4 C23 S21 SING Y N 44 6V4 C32 C33 DOUB Y N 45 6V4 C32 N34 SING N N 46 6V4 C22 S21 SING Y N 47 6V4 C2 H1 SING N N 48 6V4 C5 H2 SING N N 49 6V4 C6 H3 SING N N 50 6V4 C12 H4 SING N N 51 6V4 C12 H5 SING N N 52 6V4 C13 H6 SING N N 53 6V4 C13 H7 SING N N 54 6V4 C15 H8 SING N N 55 6V4 C15 H9 SING N N 56 6V4 N11 H10 SING N N 57 6V4 C16 H12 SING N N 58 6V4 C16 H13 SING N N 59 6V4 C17 H14 SING N N 60 6V4 C17 H15 SING N N 61 6V4 C17 H16 SING N N 62 6V4 C22 H17 SING N N 63 6V4 C26 H18 SING N N 64 6V4 C27 H19 SING N N 65 6V4 C27 H20 SING N N 66 6V4 C27 H21 SING N N 67 6V4 C28 H22 SING N N 68 6V4 C28 H23 SING N N 69 6V4 C28 H24 SING N N 70 6V4 C29 H25 SING N N 71 6V4 C30 H26 SING N N 72 6V4 C31 H27 SING N N 73 6V4 C33 H28 SING N N 74 6V4 N34 H29 SING N N 75 6V4 N36 H30 SING N N 76 6V4 C39 H31 SING N N 77 6V4 C40 H32 SING N N 78 6V4 C41 H33 SING N N 79 6V4 C42 H34 SING N N 80 6V4 C43 H35 SING N N 81 # 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 6V4 InChI InChI 1.03 "InChI=1S/C32H34N6O4S/c1-21(2)42-28-19-23(31(40)38-16-14-37(3)15-17-38)12-13-26(28)35-29(39)27-20-43-30(36-27)22-8-7-11-25(18-22)34-32(41)33-24-9-5-4-6-10-24/h4-13,18-21H,14-17H2,1-3H3,(H,35,39)(H2,33,34,41)" 6V4 InChIKey InChI 1.03 YHONMSVJCMGHMF-UHFFFAOYSA-N 6V4 SMILES_CANONICAL CACTVS 3.385 "CC(C)Oc1cc(ccc1NC(=O)c2csc(n2)c3cccc(NC(=O)Nc4ccccc4)c3)C(=O)N5CCN(C)CC5" 6V4 SMILES CACTVS 3.385 "CC(C)Oc1cc(ccc1NC(=O)c2csc(n2)c3cccc(NC(=O)Nc4ccccc4)c3)C(=O)N5CCN(C)CC5" 6V4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "CC(C)Oc1cc(ccc1NC(=O)c2csc(n2)c3cccc(c3)NC(=O)Nc4ccccc4)C(=O)N5CCN(CC5)C" 6V4 SMILES "OpenEye OEToolkits" 2.0.5 "CC(C)Oc1cc(ccc1NC(=O)c2csc(n2)c3cccc(c3)NC(=O)Nc4ccccc4)C(=O)N5CCN(CC5)C" # 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 6V4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "~{N}-[4-(4-methylpiperazin-1-yl)carbonyl-2-propan-2-yloxy-phenyl]-2-[3-(phenylcarbamoylamino)phenyl]-1,3-thiazole-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 6V4 "Create component" 2016-07-01 PDBJ 6V4 "Modify name" 2016-07-05 PDBJ 6V4 "Initial release" 2016-11-16 RCSB #