data_3KW # _chem_comp.id 3KW _chem_comp.name "(2E,5R)-5-(2-cyclohexylethyl)-2-imino-3-methyl-5-{[(1S,3R)-3-(quinolin-2-ylamino)cyclohexyl]methyl}imidazolidin-4-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H39 N5 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-09-08 _chem_comp.pdbx_modified_date 2020-06-27 _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 461.642 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3KW _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 4R95 _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 3KW C1 C1 C 0 1 N N N 21.338 11.738 23.090 -2.410 -0.399 0.966 C1 3KW 1 3KW C2 C2 C 0 1 N N R 20.903 10.628 22.176 -2.618 -0.113 -0.506 C2 3KW 2 3KW N3 N3 N 0 1 N N N 21.470 9.448 22.816 -2.771 -1.443 -1.119 N3 3KW 3 3KW C4 C4 C 0 1 N N N 22.139 9.800 23.951 -2.659 -2.358 -0.102 C4 3KW 4 3KW N5 N5 N 0 1 N N N 22.105 11.172 24.062 -2.449 -1.738 1.106 N5 3KW 5 3KW O6 O6 O 0 1 N N N 21.022 12.911 22.966 -2.236 0.417 1.846 O6 3KW 6 3KW C7 C7 C 0 1 N N N 19.377 10.507 22.126 -3.884 0.720 -0.714 C7 3KW 7 3KW C8 C8 C 0 1 N N S 22.969 10.979 20.636 -0.130 -0.164 -0.725 C8 3KW 8 3KW C9 C9 C 0 1 N N N 18.669 10.514 23.492 -5.078 0.000 -0.084 C9 3KW 9 3KW C10 C10 C 0 1 N N N 17.214 10.046 23.464 -6.344 0.834 -0.292 C10 3KW 10 3KW C11 C11 C 0 1 N N N 23.443 11.966 19.568 1.097 0.675 -1.090 C11 3KW 11 3KW C12 C12 C 0 1 N N R 24.976 11.994 19.467 2.368 -0.096 -0.726 C12 3KW 12 3KW C13 C13 C 0 1 N N N 25.539 10.577 19.311 2.403 -1.416 -1.500 C13 3KW 13 3KW C14 C14 C 0 1 N N N 25.108 9.723 20.479 1.176 -2.254 -1.135 C14 3KW 14 3KW C15 C15 C 0 1 N N N 23.589 9.609 20.454 -0.095 -1.483 -1.499 C15 3KW 15 3KW C16 C16 C 0 1 N N N 16.723 9.838 24.895 -7.557 0.058 0.226 C16 3KW 16 3KW C17 C17 C 0 1 N N N 15.264 9.373 24.934 -8.823 0.891 0.018 C17 3KW 17 3KW C18 C18 C 0 1 N N N 14.344 10.350 24.225 -8.696 2.211 0.782 C18 3KW 18 3KW C19 C19 C 0 1 N N N 14.820 10.583 22.796 -7.484 2.986 0.264 C19 3KW 19 3KW C20 C20 C 0 1 N N N 16.288 11.026 22.752 -6.218 2.153 0.472 C20 3KW 20 3KW N21 N21 N 0 1 N N N 22.712 9.023 24.811 -2.742 -3.648 -0.261 N21 3KW 21 3KW N22 N22 N 0 1 N N N 25.363 12.680 18.242 3.543 0.706 -1.076 N22 3KW 22 3KW C23 C23 C 0 1 N N N 21.452 10.861 20.759 -1.401 0.607 -1.088 C23 3KW 23 3KW C24 C24 C 0 1 N N N 22.526 11.909 25.237 -2.289 -2.442 2.380 C24 3KW 24 3KW C25 C25 C 0 1 Y N N 25.807 14.018 18.356 4.744 0.503 -0.413 C25 3KW 25 3KW C26 C26 C 0 1 Y N N 25.675 14.734 19.530 4.815 -0.475 0.590 C26 3KW 26 3KW C27 C27 C 0 1 Y N N 26.112 16.039 19.582 5.989 -0.686 1.249 C27 3KW 27 3KW N28 N28 N 0 1 Y N N 26.359 14.565 17.263 5.792 1.229 -0.743 N28 3KW 28 3KW C29 C29 C 0 1 Y N N 26.787 15.834 17.309 6.970 1.066 -0.130 C29 3KW 29 3KW C30 C30 C 0 1 Y N N 26.671 16.603 18.458 7.105 0.098 0.895 C30 3KW 30 3KW C31 C31 C 0 1 Y N N 27.100 17.915 18.501 8.344 -0.068 1.533 C31 3KW 31 3KW C32 C32 C 0 1 Y N N 27.662 18.488 17.379 9.402 0.704 1.160 C32 3KW 32 3KW C33 C33 C 0 1 Y N N 27.796 17.738 16.226 9.272 1.657 0.152 C33 3KW 33 3KW C34 C34 C 0 1 Y N N 27.362 16.424 16.199 8.084 1.844 -0.487 C34 3KW 34 3KW H1 H1 H 0 1 N N N 18.989 11.352 21.538 -3.759 1.696 -0.244 H1 3KW 35 3KW H2 H2 H 0 1 N N N 19.128 9.563 21.620 -4.061 0.852 -1.781 H2 3KW 36 3KW H3 H3 H 0 1 N N N 23.332 11.364 21.600 -0.124 -0.370 0.346 H3 3KW 37 3KW H4 H4 H 0 1 N N N 19.228 9.852 24.170 -5.204 -0.975 -0.554 H4 3KW 38 3KW H5 H5 H 0 1 N N N 18.690 11.542 23.883 -4.901 -0.131 0.983 H5 3KW 39 3KW H6 H6 H 0 1 N N N 17.170 9.081 22.938 -6.472 1.040 -1.355 H6 3KW 40 3KW H7 H7 H 0 1 N N N 23.084 12.973 19.827 1.091 0.881 -2.160 H7 3KW 41 3KW H8 H8 H 0 1 N N N 23.026 11.667 18.595 1.072 1.615 -0.538 H8 3KW 42 3KW H9 H9 H 0 1 N N N 25.407 12.481 20.354 2.374 -0.303 0.344 H9 3KW 43 3KW H10 H10 H 0 1 N N N 25.162 10.135 18.377 2.397 -1.209 -2.570 H10 3KW 44 3KW H11 H11 H 0 1 N N N 26.638 10.622 19.278 3.308 -1.965 -1.241 H11 3KW 45 3KW H12 H12 H 0 1 N N N 25.557 8.723 20.394 1.201 -3.194 -1.687 H12 3KW 46 3KW H13 H13 H 0 1 N N N 25.430 10.191 21.421 1.182 -2.460 -0.065 H13 3KW 47 3KW H14 H14 H 0 1 N N N 23.270 9.189 19.489 -0.969 -2.080 -1.239 H14 3KW 48 3KW H15 H15 H 0 1 N N N 23.259 8.948 21.269 -0.101 -1.277 -2.569 H15 3KW 49 3KW H16 H16 H 0 1 N N N 17.352 9.077 25.380 -7.647 -0.882 -0.319 H16 3KW 50 3KW H17 H17 H 0 1 N N N 16.809 10.788 25.442 -7.429 -0.149 1.289 H17 3KW 51 3KW H18 H18 H 0 1 N N N 14.947 9.282 25.983 -8.951 1.098 -1.045 H18 3KW 52 3KW H19 H19 H 0 1 N N N 15.189 8.392 24.442 -9.686 0.338 0.387 H19 3KW 53 3KW H20 H20 H 0 1 N N N 14.343 11.307 24.768 -9.598 2.804 0.634 H20 3KW 54 3KW H21 H21 H 0 1 N N N 13.324 9.939 24.205 -8.568 2.004 1.845 H21 3KW 55 3KW H22 H22 H 0 1 N N N 14.198 11.365 22.336 -7.612 3.193 -0.799 H22 3KW 56 3KW H23 H23 H 0 1 N N N 14.713 9.647 22.228 -7.394 3.926 0.808 H23 3KW 57 3KW H24 H24 H 0 1 N N N 16.601 11.107 21.701 -6.090 1.946 1.535 H24 3KW 58 3KW H25 H25 H 0 1 N N N 16.375 12.009 23.237 -5.354 2.706 0.102 H25 3KW 59 3KW H26 H26 H 0 1 N N N 23.125 9.537 25.563 -2.654 -4.238 0.504 H26 3KW 60 3KW H28 H28 H 0 1 N N N 24.569 12.679 17.634 3.480 1.380 -1.771 H28 3KW 61 3KW H29 H29 H 0 1 N N N 21.011 11.793 20.377 -1.495 0.662 -2.173 H29 3KW 62 3KW H30 H30 H 0 1 N N N 21.129 10.018 20.131 -1.344 1.615 -0.677 H30 3KW 63 3KW H31 H31 H 0 1 N N N 23.133 11.257 25.882 -3.264 -2.570 2.850 H31 3KW 64 3KW H32 H32 H 0 1 N N N 23.124 12.779 24.929 -1.840 -3.419 2.202 H32 3KW 65 3KW H33 H33 H 0 1 N N N 21.640 12.251 25.792 -1.643 -1.860 3.038 H33 3KW 66 3KW H34 H34 H 0 1 N N N 25.232 14.274 20.401 3.942 -1.060 0.838 H34 3KW 67 3KW H35 H35 H 0 1 N N N 26.017 16.612 20.493 6.061 -1.435 2.024 H35 3KW 68 3KW H36 H36 H 0 1 N N N 26.996 18.490 19.409 8.457 -0.803 2.315 H36 3KW 69 3KW H37 H37 H 0 1 N N N 27.995 19.515 17.401 10.355 0.576 1.651 H37 3KW 70 3KW H38 H38 H 0 1 N N N 28.240 18.178 15.345 10.125 2.257 -0.126 H38 3KW 71 3KW H39 H39 H 0 1 N N N 27.475 15.848 15.292 7.999 2.588 -1.266 H39 3KW 72 3KW H40 H40 H 0 1 N N N 21.381 8.513 22.472 -2.921 -1.634 -2.058 H40 3KW 73 # # 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 3KW C34 C33 DOUB Y N 1 3KW C34 C29 SING Y N 2 3KW C33 C32 SING Y N 3 3KW N28 C29 DOUB Y N 4 3KW N28 C25 SING Y N 5 3KW C29 C30 SING Y N 6 3KW C32 C31 DOUB Y N 7 3KW N22 C25 SING N N 8 3KW N22 C12 SING N N 9 3KW C25 C26 DOUB Y N 10 3KW C30 C31 SING Y N 11 3KW C30 C27 DOUB Y N 12 3KW C13 C12 SING N N 13 3KW C13 C14 SING N N 14 3KW C12 C11 SING N N 15 3KW C26 C27 SING Y N 16 3KW C11 C8 SING N N 17 3KW C15 C14 SING N N 18 3KW C15 C8 SING N N 19 3KW C8 C23 SING N N 20 3KW C23 C2 SING N N 21 3KW C7 C2 SING N N 22 3KW C7 C9 SING N N 23 3KW C2 N3 SING N N 24 3KW C2 C1 SING N N 25 3KW C20 C19 SING N N 26 3KW C20 C10 SING N N 27 3KW C19 C18 SING N N 28 3KW N3 C4 SING N N 29 3KW O6 C1 DOUB N N 30 3KW C1 N5 SING N N 31 3KW C10 C9 SING N N 32 3KW C10 C16 SING N N 33 3KW C4 N5 SING N N 34 3KW C4 N21 DOUB N N 35 3KW N5 C24 SING N N 36 3KW C18 C17 SING N N 37 3KW C16 C17 SING N N 38 3KW C7 H1 SING N N 39 3KW C7 H2 SING N N 40 3KW C8 H3 SING N N 41 3KW C9 H4 SING N N 42 3KW C9 H5 SING N N 43 3KW C10 H6 SING N N 44 3KW C11 H7 SING N N 45 3KW C11 H8 SING N N 46 3KW C12 H9 SING N N 47 3KW C13 H10 SING N N 48 3KW C13 H11 SING N N 49 3KW C14 H12 SING N N 50 3KW C14 H13 SING N N 51 3KW C15 H14 SING N N 52 3KW C15 H15 SING N N 53 3KW C16 H16 SING N N 54 3KW C16 H17 SING N N 55 3KW C17 H18 SING N N 56 3KW C17 H19 SING N N 57 3KW C18 H20 SING N N 58 3KW C18 H21 SING N N 59 3KW C19 H22 SING N N 60 3KW C19 H23 SING N N 61 3KW C20 H24 SING N N 62 3KW C20 H25 SING N N 63 3KW N21 H26 SING N N 64 3KW N22 H28 SING N N 65 3KW C23 H29 SING N N 66 3KW C23 H30 SING N N 67 3KW C24 H31 SING N N 68 3KW C24 H32 SING N N 69 3KW C24 H33 SING N N 70 3KW C26 H34 SING N N 71 3KW C27 H35 SING N N 72 3KW C31 H36 SING N N 73 3KW C32 H37 SING N N 74 3KW C33 H38 SING N N 75 3KW C34 H39 SING N N 76 3KW N3 H40 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 3KW SMILES ACDLabs 12.01 "O=C1N(C(=[N@H])NC1(CC4CCCC(Nc2nc3c(cc2)cccc3)C4)CCC5CCCCC5)C" 3KW InChI InChI 1.03 "InChI=1S/C28H39N5O/c1-33-26(34)28(32-27(33)29,17-16-20-8-3-2-4-9-20)19-21-10-7-12-23(18-21)30-25-15-14-22-11-5-6-13-24(22)31-25/h5-6,11,13-15,20-21,23H,2-4,7-10,12,16-19H2,1H3,(H2,29,32)(H,30,31)/t21-,23+,28+/m0/s1" 3KW InChIKey InChI 1.03 XBQKWFZOPAEITA-TWLCBMPQSA-N 3KW SMILES_CANONICAL CACTVS 3.385 "CN1C(=N)N[C@](CCC2CCCCC2)(C[C@H]3CCC[C@H](C3)Nc4ccc5ccccc5n4)C1=O" 3KW SMILES CACTVS 3.385 "CN1C(=N)N[C](CCC2CCCCC2)(C[CH]3CCC[CH](C3)Nc4ccc5ccccc5n4)C1=O" 3KW SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "[H]/N=C/1\N[C@](C(=O)N1C)(CCC2CCCCC2)C[C@H]3CCC[C@H](C3)Nc4ccc5ccccc5n4" 3KW SMILES "OpenEye OEToolkits" 1.7.6 "CN1C(=O)C(NC1=N)(CCC2CCCCC2)CC3CCCC(C3)Nc4ccc5ccccc5n4" # # 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 3KW "SYSTEMATIC NAME" ACDLabs 12.01 "(2E,5R)-5-(2-cyclohexylethyl)-2-imino-3-methyl-5-{[(1S,3R)-3-(quinolin-2-ylamino)cyclohexyl]methyl}imidazolidin-4-one" 3KW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(5R)-2-azanylidene-5-(2-cyclohexylethyl)-3-methyl-5-[[(1S,3R)-3-(quinolin-2-ylamino)cyclohexyl]methyl]imidazolidin-4-one" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 3KW "Create component" 2014-09-08 RCSB 3KW "Initial release" 2014-11-05 RCSB 3KW "Other modification" 2020-06-27 RCSB ##