data_921 # _chem_comp.id 921 _chem_comp.name "N-methyl-N'-(3-methylbut-2-en-1-yl)-N'-(3-phenoxyphenyl)-N-[trans-4-(pyridin-4-yl)cyclohexyl]urea" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H35 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-03-29 _chem_comp.pdbx_modified_date 2017-06-02 _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 469.618 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 921 _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 5VB7 _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 921 C5 C1 C 0 1 N N N -3.127 24.511 14.956 2.867 1.215 -1.127 C5 921 1 921 C6 C2 C 0 1 N N N -1.719 24.827 15.416 4.152 0.391 -1.227 C6 921 2 921 C7 C3 C 0 1 N N N -0.694 24.405 14.366 4.882 0.417 0.117 C7 921 3 921 C10 C4 C 0 1 N N N -2.448 24.766 12.579 2.693 0.647 1.300 C10 921 4 921 C13 C5 C 0 1 Y N N 2.352 26.104 15.817 8.524 -0.588 0.143 C13 921 5 921 C15 C6 C 0 1 Y N N 2.958 23.991 15.251 7.284 -2.455 -0.389 C15 921 6 921 C17 C7 C 0 1 N N N -5.659 26.136 13.421 -0.461 0.827 -0.171 C17 921 7 921 C20 C8 C 0 1 N N N -7.897 26.972 12.879 -1.531 2.752 0.871 C20 921 8 921 C21 C9 C 0 1 N N N -7.944 28.052 13.912 -1.738 3.857 -0.132 C21 921 9 921 C22 C10 C 0 1 N N N -8.977 28.376 14.669 -2.625 4.794 0.098 C22 921 10 921 C24 C11 C 0 1 N N N -8.919 29.482 15.675 -3.379 4.813 1.403 C24 921 11 921 C26 C12 C 0 1 Y N N -7.108 25.309 15.724 -4.008 1.590 0.134 C26 921 12 921 C28 C13 C 0 1 Y N N -8.694 23.692 16.523 -5.300 -0.278 -0.625 C28 921 13 921 C1 C14 C 0 1 N N N -5.365 23.697 13.369 0.801 2.834 0.390 C1 921 14 921 N2 N1 N 0 1 N N N -4.848 25.058 13.453 0.733 1.411 0.052 N2 921 15 921 C3 C15 C 0 1 N N N -3.401 25.248 13.656 1.964 0.621 -0.045 C3 921 16 921 C9 C16 C 0 1 N N N -1.020 25.073 13.027 3.978 -0.177 1.199 C9 921 17 921 C11 C17 C 0 1 Y N N 0.716 24.676 14.842 6.147 -0.395 0.018 C11 921 18 921 C12 C18 C 0 1 Y N N 1.060 25.903 15.381 7.385 0.189 0.244 C12 921 19 921 N14 N2 N 0 1 Y N N 3.304 25.173 15.761 8.443 -1.867 -0.168 N14 921 20 921 C16 C19 C 0 1 Y N N 1.692 23.698 14.787 6.102 -1.743 -0.301 C16 921 21 921 O18 O1 O 0 1 N N N -5.215 27.259 13.529 -0.514 -0.267 -0.698 O18 921 22 921 N19 N3 N 0 1 N N N -7.010 25.899 13.337 -1.597 1.456 0.192 N19 921 23 921 C23 C20 C 0 1 N N N -10.298 27.677 14.588 -2.891 5.852 -0.941 C23 921 24 921 C25 C21 C 0 1 Y N N -7.584 25.150 14.423 -2.838 0.872 -0.082 C25 921 25 921 C27 C22 C 0 1 Y N N -7.659 24.575 16.759 -5.234 1.013 -0.135 C27 921 26 921 C29 C23 C 0 1 Y N N -9.170 23.542 15.235 -4.135 -1.002 -0.837 C29 921 27 921 O30 O2 O 0 1 N N N -10.206 22.642 15.024 -4.202 -2.270 -1.320 O30 921 28 921 C31 C24 C 0 1 Y N N -11.389 23.084 14.452 -3.999 -3.295 -0.451 C31 921 29 921 C32 C25 C 0 1 Y N N -11.991 24.238 14.916 -3.845 -3.037 0.904 C32 921 30 921 C33 C26 C 0 1 Y N N -13.172 24.663 14.336 -3.639 -4.080 1.786 C33 921 31 921 C34 C27 C 0 1 Y N N -13.745 23.944 13.313 -3.585 -5.381 1.319 C34 921 32 921 C35 C28 C 0 1 Y N N -13.138 22.797 12.856 -3.737 -5.641 -0.031 C35 921 33 921 C36 C29 C 0 1 Y N N -11.956 22.356 13.422 -3.950 -4.602 -0.915 C36 921 34 921 C37 C30 C 0 1 Y N N -8.626 24.257 14.178 -2.903 -0.426 -0.568 C37 921 35 921 H1 H1 H 0 1 N N N -3.847 24.835 15.722 3.115 2.245 -0.868 H1 921 36 921 H2 H2 H 0 1 N N N -3.227 23.428 14.794 2.348 1.197 -2.085 H2 921 37 921 H3 H3 H 0 1 N N N -1.517 24.288 16.353 3.904 -0.638 -1.486 H3 921 38 921 H4 H4 H 0 1 N N N -1.632 25.910 15.590 4.796 0.814 -1.998 H4 921 39 921 H5 H5 H 0 1 N N N -0.795 23.319 14.225 5.130 1.446 0.376 H5 921 40 921 H6 H6 H 0 1 N N N -2.661 25.287 11.634 2.941 1.676 1.559 H6 921 41 921 H7 H7 H 0 1 N N N -2.567 23.682 12.435 2.049 0.224 2.071 H7 921 42 921 H8 H8 H 0 1 N N N 2.607 27.070 16.227 9.491 -0.141 0.317 H8 921 43 921 H9 H9 H 0 1 N N N 3.711 23.219 15.198 7.257 -3.505 -0.641 H9 921 44 921 H10 H10 H 0 1 N N N -7.516 27.385 11.933 -0.554 2.867 1.341 H10 921 45 921 H11 H11 H 0 1 N N N -8.909 26.570 12.722 -2.309 2.803 1.633 H11 921 46 921 H12 H12 H 0 1 N N N -7.040 28.626 14.054 -1.156 3.877 -1.042 H12 921 47 921 H13 H13 H 0 1 N N N -9.891 29.568 16.183 -2.833 5.416 2.129 H13 921 48 921 H14 H14 H 0 1 N N N -8.136 29.263 16.416 -4.368 5.242 1.245 H14 921 49 921 H15 H15 H 0 1 N N N -8.687 30.429 15.166 -3.480 3.795 1.779 H15 921 50 921 H16 H16 H 0 1 N N N -6.308 26.006 15.924 -3.959 2.599 0.517 H16 921 51 921 H17 H17 H 0 1 N N N -9.126 23.126 17.335 -6.260 -0.726 -0.834 H17 921 52 921 H18 H18 H 0 1 N N N -4.529 22.983 13.414 0.847 2.949 1.473 H18 921 53 921 H19 H19 H 0 1 N N N -6.050 23.513 14.209 1.692 3.273 -0.060 H19 921 54 921 H20 H20 H 0 1 N N N -5.906 23.568 12.420 -0.085 3.341 0.009 H20 921 55 921 H21 H21 H 0 1 N N N -3.209 26.318 13.826 1.715 -0.408 -0.303 H21 921 56 921 H22 H22 H 0 1 N N N -0.319 24.704 12.264 3.730 -1.207 0.940 H22 921 57 921 H23 H23 H 0 1 N N N -0.906 26.162 13.134 4.497 -0.159 2.157 H23 921 58 921 H24 H24 H 0 1 N N N 0.327 26.692 15.459 7.457 1.236 0.495 H24 921 59 921 H25 H25 H 0 1 N N N 1.467 22.720 14.387 5.156 -2.231 -0.484 H25 921 60 921 H26 H26 H 0 1 N N N -10.995 28.123 15.313 -3.687 5.516 -1.606 H26 921 61 921 H27 H27 H 0 1 N N N -10.708 27.784 13.573 -3.194 6.776 -0.450 H27 921 62 921 H28 H28 H 0 1 N N N -10.163 26.610 14.818 -1.985 6.028 -1.520 H28 921 63 921 H29 H29 H 0 1 N N N -7.276 24.694 17.762 -6.142 1.571 0.038 H29 921 64 921 H30 H30 H 0 1 N N N -11.544 24.801 15.722 -3.887 -2.021 1.269 H30 921 65 921 H31 H31 H 0 1 N N N -13.648 25.566 14.689 -3.519 -3.880 2.840 H31 921 66 921 H32 H32 H 0 1 N N N -14.671 24.279 12.869 -3.424 -6.195 2.010 H32 921 67 921 H33 H33 H 0 1 N N N -13.588 22.237 12.049 -3.694 -6.657 -0.393 H33 921 68 921 H34 H34 H 0 1 N N N -11.482 21.454 13.064 -4.069 -4.805 -1.969 H34 921 69 921 H35 H35 H 0 1 N N N -9.006 24.123 13.176 -1.995 -0.986 -0.738 H35 921 70 # 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 921 C10 C9 SING N N 1 921 C10 C3 SING N N 2 921 C35 C34 DOUB Y N 3 921 C35 C36 SING Y N 4 921 C20 N19 SING N N 5 921 C20 C21 SING N N 6 921 C9 C7 SING N N 7 921 C34 C33 SING Y N 8 921 N19 C17 SING N N 9 921 N19 C25 SING N N 10 921 C1 N2 SING N N 11 921 C17 N2 SING N N 12 921 C17 O18 DOUB N N 13 921 C36 C31 DOUB Y N 14 921 N2 C3 SING N N 15 921 C3 C5 SING N N 16 921 C21 C22 DOUB N N 17 921 C37 C25 DOUB Y N 18 921 C37 C29 SING Y N 19 921 C33 C32 DOUB Y N 20 921 C7 C11 SING N N 21 921 C7 C6 SING N N 22 921 C25 C26 SING Y N 23 921 C31 C32 SING Y N 24 921 C31 O30 SING N N 25 921 C23 C22 SING N N 26 921 C22 C24 SING N N 27 921 C16 C11 DOUB Y N 28 921 C16 C15 SING Y N 29 921 C11 C12 SING Y N 30 921 C5 C6 SING N N 31 921 O30 C29 SING N N 32 921 C29 C28 DOUB Y N 33 921 C15 N14 DOUB Y N 34 921 C12 C13 DOUB Y N 35 921 C26 C27 DOUB Y N 36 921 N14 C13 SING Y N 37 921 C28 C27 SING Y N 38 921 C5 H1 SING N N 39 921 C5 H2 SING N N 40 921 C6 H3 SING N N 41 921 C6 H4 SING N N 42 921 C7 H5 SING N N 43 921 C10 H6 SING N N 44 921 C10 H7 SING N N 45 921 C13 H8 SING N N 46 921 C15 H9 SING N N 47 921 C20 H10 SING N N 48 921 C20 H11 SING N N 49 921 C21 H12 SING N N 50 921 C24 H13 SING N N 51 921 C24 H14 SING N N 52 921 C24 H15 SING N N 53 921 C26 H16 SING N N 54 921 C28 H17 SING N N 55 921 C1 H18 SING N N 56 921 C1 H19 SING N N 57 921 C1 H20 SING N N 58 921 C3 H21 SING N N 59 921 C9 H22 SING N N 60 921 C9 H23 SING N N 61 921 C12 H24 SING N N 62 921 C16 H25 SING N N 63 921 C23 H26 SING N N 64 921 C23 H27 SING N N 65 921 C23 H28 SING N N 66 921 C27 H29 SING N N 67 921 C32 H30 SING N N 68 921 C33 H31 SING N N 69 921 C34 H32 SING N N 70 921 C35 H33 SING N N 71 921 C36 H34 SING N N 72 921 C37 H35 SING N N 73 # 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 921 SMILES ACDLabs 12.01 "C2CC(c1ccncc1)CCC2N(C(=O)N(C\C=C(\C)C)c4cccc(Oc3ccccc3)c4)C" 921 InChI InChI 1.03 "InChI=1S/C30H35N3O2/c1-23(2)18-21-33(27-8-7-11-29(22-27)35-28-9-5-4-6-10-28)30(34)32(3)26-14-12-24(13-15-26)25-16-19-31-20-17-25/h4-11,16-20,22,24,26H,12-15,21H2,1-3H3/t24-,26-" 921 InChIKey InChI 1.03 ZAXRBGRMBUAKGI-YOCNBXQISA-N 921 SMILES_CANONICAL CACTVS 3.385 "CN([C@H]1CC[C@@H](CC1)c2ccncc2)C(=O)N(CC=C(C)C)c3cccc(Oc4ccccc4)c3" 921 SMILES CACTVS 3.385 "CN([CH]1CC[CH](CC1)c2ccncc2)C(=O)N(CC=C(C)C)c3cccc(Oc4ccccc4)c3" 921 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(=CCN(c1cccc(c1)Oc2ccccc2)C(=O)N(C)C3CCC(CC3)c4ccncc4)C" 921 SMILES "OpenEye OEToolkits" 2.0.6 "CC(=CCN(c1cccc(c1)Oc2ccccc2)C(=O)N(C)C3CCC(CC3)c4ccncc4)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 921 "SYSTEMATIC NAME" ACDLabs 12.01 "N-methyl-N'-(3-methylbut-2-en-1-yl)-N'-(3-phenoxyphenyl)-N-[trans-4-(pyridin-4-yl)cyclohexyl]urea" 921 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-methyl-3-(3-methylbut-2-enyl)-3-(3-phenoxyphenyl)-1-(4-pyridin-4-ylcyclohexyl)urea" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 921 "Create component" 2017-03-29 RCSB 921 "Initial release" 2017-06-07 RCSB #