data_KJ4 # _chem_comp.id KJ4 _chem_comp.name "N-{3-[(2Z,4S)-1-(2-{[2-(2-amino-1H-imidazol-1-yl)ethyl](methyl)amino}ethyl)-3-(3-cyclohexylpropyl)-2-iminoimidazolidin-4-yl]propyl}guanidine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H46 N10" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-12-11 _chem_comp.pdbx_modified_date 2019-07-26 _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 474.689 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KJ4 _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 6NBS _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 KJ4 C10 C1 C 0 1 N N N -18.110 -8.900 56.684 -1.340 4.747 0.307 C10 KJ4 1 KJ4 C17 C2 C 0 1 N N N -15.199 -13.063 59.384 -4.080 -1.048 0.195 C17 KJ4 2 KJ4 C20 C3 C 0 1 N N N -12.799 -14.059 62.206 -5.995 -3.306 -0.182 C20 KJ4 3 KJ4 C21 C4 C 0 1 N N N -11.828 -15.224 62.026 -7.142 -3.927 -0.981 C21 KJ4 4 KJ4 C22 C5 C 0 1 N N N -10.619 -14.831 61.192 -8.373 -4.067 -0.082 C22 KJ4 5 KJ4 C24 C6 C 0 1 N N N -11.956 -13.063 60.005 -7.647 -2.063 1.223 C24 KJ4 6 KJ4 C28 C7 C 0 1 N N N -14.264 -12.205 64.800 6.186 -1.709 -0.860 C28 KJ4 7 KJ4 C01 C8 C 0 1 N N N -17.278 -11.037 66.485 3.587 -3.079 -0.803 C01 KJ4 8 KJ4 C03 C9 C 0 1 N N N -16.517 -9.909 64.515 2.527 -0.924 -0.499 C03 KJ4 9 KJ4 C04 C10 C 0 1 N N N -17.777 -9.904 63.646 1.370 -1.261 -1.443 C04 KJ4 10 KJ4 C06 C11 C 0 1 N N N -17.353 -9.620 61.094 -0.254 0.780 -1.434 C06 KJ4 11 KJ4 C07 C12 C 0 1 N N S -17.010 -10.573 59.976 -1.574 1.036 -0.686 C07 KJ4 12 KJ4 C08 C13 C 0 1 N N N -17.946 -10.402 58.768 -1.440 2.252 0.234 C08 KJ4 13 KJ4 C09 C14 C 0 1 N N N -17.827 -8.992 58.190 -1.347 3.523 -0.612 C09 KJ4 14 KJ4 C12 C15 C 0 1 N N N -17.125 -7.958 54.570 -1.229 7.196 0.108 C12 KJ4 15 KJ4 C16 C16 C 0 1 N N N -16.681 -13.136 59.778 -2.933 -0.426 0.994 C16 KJ4 16 KJ4 C18 C17 C 0 1 N N N -14.281 -14.018 60.160 -5.269 -1.302 1.123 C18 KJ4 17 KJ4 C19 C18 C 0 1 N N N -13.159 -13.300 60.921 -6.416 -1.924 0.324 C19 KJ4 18 KJ4 C23 C19 C 0 1 N N N -11.060 -14.286 59.841 -8.793 -2.685 0.424 C23 KJ4 19 KJ4 C25 C20 C 0 1 N N N -17.250 -11.822 61.972 -0.765 -1.054 -0.123 C25 KJ4 20 KJ4 C27 C21 C 0 1 N N N -15.021 -11.277 65.751 4.920 -1.147 -0.209 C27 KJ4 21 KJ4 C30 C22 C 0 1 Y N N -12.303 -13.273 66.119 8.130 -0.133 -0.442 C30 KJ4 22 KJ4 C31 C23 C 0 1 Y N N -10.817 -13.050 66.173 9.103 -0.059 0.482 C31 KJ4 23 KJ4 C33 C24 C 0 1 Y N N -11.748 -11.535 64.615 7.905 -1.792 0.985 C33 KJ4 24 KJ4 N02 N1 N 0 1 N N N -16.407 -11.117 65.322 3.740 -1.625 -0.941 N02 KJ4 25 KJ4 N05 N2 N 0 1 N N N -17.474 -10.399 62.311 0.161 -0.562 -1.002 N05 KJ4 26 KJ4 N11 N3 N 0 1 N N N -17.203 -7.960 56.026 -1.251 5.965 -0.503 N11 KJ4 27 KJ4 N13 N4 N 0 1 N N N -17.961 -8.890 53.824 -1.150 8.280 -0.613 N13 KJ4 28 KJ4 N14 N5 N 0 1 N N N -16.349 -7.172 53.963 -1.289 7.285 1.478 N14 KJ4 29 KJ4 N15 N6 N 0 1 N N N -16.985 -11.921 60.516 -1.794 -0.183 0.105 N15 KJ4 30 KJ4 N26 N7 N 0 1 N N N -17.283 -12.769 62.795 -0.675 -2.228 0.437 N26 KJ4 31 KJ4 N29 N8 N 0 1 Y N N -12.861 -12.336 65.167 7.363 -1.232 -0.130 N29 KJ4 32 KJ4 N32 N9 N 0 1 Y N N -10.491 -11.987 65.250 8.951 -1.083 1.339 N32 KJ4 33 KJ4 N34 N10 N 0 1 N N N -11.861 -10.622 63.758 7.436 -2.923 1.634 N34 KJ4 34 KJ4 H1 H1 H 0 1 N N N -19.146 -8.561 56.535 -2.258 4.767 0.893 H1 KJ4 35 KJ4 H2 H2 H 0 1 N N N -17.981 -9.896 56.234 -0.482 4.693 0.977 H2 KJ4 36 KJ4 H3 H3 H 0 1 N N N -15.117 -13.303 58.314 -4.379 -0.366 -0.601 H3 KJ4 37 KJ4 H4 H4 H 0 1 N N N -14.849 -12.035 59.557 -3.750 -1.992 -0.240 H4 KJ4 38 KJ4 H5 H5 H 0 1 N N N -12.345 -13.343 62.907 -5.754 -3.946 0.667 H5 KJ4 39 KJ4 H6 H6 H 0 1 N N N -13.729 -14.456 62.638 -5.118 -3.206 -0.822 H6 KJ4 40 KJ4 H7 H7 H 0 1 N N N -12.353 -16.050 61.524 -7.382 -3.287 -1.830 H7 KJ4 41 KJ4 H8 H8 H 0 1 N N N -11.484 -15.556 63.017 -6.842 -4.911 -1.341 H8 KJ4 42 KJ4 H9 H9 H 0 1 N N N -9.983 -15.715 61.036 -9.190 -4.510 -0.652 H9 KJ4 43 KJ4 H10 H10 H 0 1 N N N -10.047 -14.058 61.725 -8.132 -4.707 0.767 H10 KJ4 44 KJ4 H11 H11 H 0 1 N N N -11.354 -12.245 60.427 -7.406 -2.704 2.071 H11 KJ4 45 KJ4 H12 H12 H 0 1 N N N -12.328 -12.769 59.012 -7.946 -1.079 1.583 H12 KJ4 46 KJ4 H13 H13 H 0 1 N N N -14.328 -11.797 63.780 6.156 -2.798 -0.830 H13 KJ4 47 KJ4 H14 H14 H 0 1 N N N -14.732 -13.200 64.827 6.241 -1.375 -1.896 H14 KJ4 48 KJ4 H15 H15 H 0 1 N N N -17.181 -11.957 67.080 2.748 -3.416 -1.411 H15 KJ4 49 KJ4 H16 H16 H 0 1 N N N -16.991 -10.171 67.099 4.500 -3.574 -1.137 H16 KJ4 50 KJ4 H17 H17 H 0 1 N N N -18.321 -10.923 66.155 3.402 -3.327 0.242 H17 KJ4 51 KJ4 H18 H18 H 0 1 N N N -15.636 -9.839 63.861 2.704 0.151 -0.511 H18 KJ4 52 KJ4 H19 H19 H 0 1 N N N -16.546 -9.037 65.185 2.273 -1.240 0.513 H19 KJ4 53 KJ4 H20 H20 H 0 1 N N N -18.163 -8.876 63.573 1.624 -0.945 -2.455 H20 KJ4 54 KJ4 H21 H21 H 0 1 N N N -18.539 -10.550 64.108 1.193 -2.336 -1.432 H21 KJ4 55 KJ4 H22 H22 H 0 1 N N N -16.556 -8.870 61.206 -0.417 0.800 -2.511 H22 KJ4 56 KJ4 H23 H23 H 0 1 N N N -18.305 -9.113 60.877 0.495 1.519 -1.150 H23 KJ4 57 KJ4 H24 H24 H 0 1 N N N -15.995 -10.325 59.634 -2.390 1.182 -1.394 H24 KJ4 58 KJ4 H25 H25 H 0 1 N N N -18.984 -10.575 59.088 -2.311 2.312 0.886 H25 KJ4 59 KJ4 H26 H26 H 0 1 N N N -17.674 -11.134 57.994 -0.539 2.151 0.839 H26 KJ4 60 KJ4 H27 H27 H 0 1 N N N -16.804 -8.631 58.371 -2.206 3.577 -1.282 H27 KJ4 61 KJ4 H28 H28 H 0 1 N N N -18.543 -8.343 58.715 -0.429 3.503 -1.198 H28 KJ4 62 KJ4 H29 H29 H 0 1 N N N -17.309 -13.198 58.877 -3.263 0.517 1.429 H29 KJ4 63 KJ4 H30 H30 H 0 1 N N N -16.861 -14.017 60.411 -2.633 -1.108 1.790 H30 KJ4 64 KJ4 H31 H31 H 0 1 N N N -14.892 -14.577 60.884 -4.969 -1.984 1.919 H31 KJ4 65 KJ4 H32 H32 H 0 1 N N N -13.825 -14.720 59.446 -5.599 -0.359 1.558 H32 KJ4 66 KJ4 H33 H33 H 0 1 N N N -13.544 -12.314 61.220 -6.656 -1.284 -0.525 H33 KJ4 67 KJ4 H34 H34 H 0 1 N N N -11.616 -15.068 59.303 -9.034 -2.045 -0.425 H34 KJ4 68 KJ4 H35 H35 H 0 1 N N N -10.170 -14.003 59.260 -9.670 -2.785 1.064 H35 KJ4 69 KJ4 H36 H36 H 0 1 N N N -15.004 -11.706 66.764 4.865 -1.481 0.827 H36 KJ4 70 KJ4 H37 H37 H 0 1 N N N -14.530 -10.293 65.761 4.950 -0.058 -0.238 H37 KJ4 71 KJ4 H38 H38 H 0 1 N N N -12.857 -14.004 66.690 7.977 0.544 -1.269 H38 KJ4 72 KJ4 H39 H39 H 0 1 N N N -10.116 -13.590 66.793 9.876 0.694 0.529 H39 KJ4 73 KJ4 H41 H41 H 0 1 N N N -16.646 -7.329 56.566 -1.208 5.902 -1.470 H41 KJ4 74 KJ4 H42 H42 H 0 1 N N N -18.523 -9.455 54.428 -1.107 8.217 -1.580 H42 KJ4 75 KJ4 H43 H43 H 0 1 N N N -15.775 -6.537 54.480 -1.348 6.479 2.014 H43 KJ4 76 KJ4 H44 H44 H 0 1 N N N -16.307 -7.183 52.964 -1.273 8.154 1.909 H44 KJ4 77 KJ4 H45 H45 H 0 1 N N N -17.481 -12.452 63.723 0.079 -2.804 0.237 H45 KJ4 78 KJ4 H46 H46 H 0 1 N N N -10.960 -10.235 63.561 6.654 -3.387 1.296 H46 KJ4 79 KJ4 H47 H47 H 0 1 N N N -12.252 -10.999 62.919 7.889 -3.251 2.426 H47 KJ4 80 # # 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 KJ4 N13 C12 DOUB N N 1 KJ4 N14 C12 SING N N 2 KJ4 C12 N11 SING N N 3 KJ4 N11 C10 SING N N 4 KJ4 C10 C09 SING N N 5 KJ4 C09 C08 SING N N 6 KJ4 C08 C07 SING N N 7 KJ4 C17 C16 SING N N 8 KJ4 C17 C18 SING N N 9 KJ4 C16 N15 SING N N 10 KJ4 C23 C24 SING N N 11 KJ4 C23 C22 SING N N 12 KJ4 C07 N15 SING N N 13 KJ4 C07 C06 SING N N 14 KJ4 C24 C19 SING N N 15 KJ4 C18 C19 SING N N 16 KJ4 N15 C25 SING N N 17 KJ4 C19 C20 SING N N 18 KJ4 C06 N05 SING N N 19 KJ4 C22 C21 SING N N 20 KJ4 C25 N05 SING N N 21 KJ4 C25 N26 DOUB N N 22 KJ4 C21 C20 SING N N 23 KJ4 N05 C04 SING N N 24 KJ4 C04 C03 SING N N 25 KJ4 N34 C33 SING N N 26 KJ4 C03 N02 SING N N 27 KJ4 C33 N29 SING Y N 28 KJ4 C33 N32 DOUB Y N 29 KJ4 C28 N29 SING N N 30 KJ4 C28 C27 SING N N 31 KJ4 N29 C30 SING Y N 32 KJ4 N32 C31 SING Y N 33 KJ4 N02 C27 SING N N 34 KJ4 N02 C01 SING N N 35 KJ4 C30 C31 DOUB Y N 36 KJ4 C10 H1 SING N N 37 KJ4 C10 H2 SING N N 38 KJ4 C17 H3 SING N N 39 KJ4 C17 H4 SING N N 40 KJ4 C20 H5 SING N N 41 KJ4 C20 H6 SING N N 42 KJ4 C21 H7 SING N N 43 KJ4 C21 H8 SING N N 44 KJ4 C22 H9 SING N N 45 KJ4 C22 H10 SING N N 46 KJ4 C24 H11 SING N N 47 KJ4 C24 H12 SING N N 48 KJ4 C28 H13 SING N N 49 KJ4 C28 H14 SING N N 50 KJ4 C01 H15 SING N N 51 KJ4 C01 H16 SING N N 52 KJ4 C01 H17 SING N N 53 KJ4 C03 H18 SING N N 54 KJ4 C03 H19 SING N N 55 KJ4 C04 H20 SING N N 56 KJ4 C04 H21 SING N N 57 KJ4 C06 H22 SING N N 58 KJ4 C06 H23 SING N N 59 KJ4 C07 H24 SING N N 60 KJ4 C08 H25 SING N N 61 KJ4 C08 H26 SING N N 62 KJ4 C09 H27 SING N N 63 KJ4 C09 H28 SING N N 64 KJ4 C16 H29 SING N N 65 KJ4 C16 H30 SING N N 66 KJ4 C18 H31 SING N N 67 KJ4 C18 H32 SING N N 68 KJ4 C19 H33 SING N N 69 KJ4 C23 H34 SING N N 70 KJ4 C23 H35 SING N N 71 KJ4 C27 H36 SING N N 72 KJ4 C27 H37 SING N N 73 KJ4 C30 H38 SING N N 74 KJ4 C31 H39 SING N N 75 KJ4 N11 H41 SING N N 76 KJ4 N13 H42 SING N N 77 KJ4 N14 H43 SING N N 78 KJ4 N14 H44 SING N N 79 KJ4 N26 H45 SING N N 80 KJ4 N34 H46 SING N N 81 KJ4 N34 H47 SING N N 82 # # 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 KJ4 SMILES ACDLabs 12.01 "C(CCC2CN(CCN(C)CCn1ccnc1N)\C(=N)N2CCCC3CCCCC3)N\C(=N)N" KJ4 InChI InChI 1.03 "InChI=1S/C24H46N10/c1-31(15-17-32-14-12-30-23(32)27)16-18-33-19-21(10-5-11-29-22(25)26)34(24(33)28)13-6-9-20-7-3-2-4-8-20/h12,14,20-21,28H,2-11,13,15-19H2,1H3,(H2,27,30)(H4,25,26,29)/b28-24-/t21-/m0/s1" KJ4 InChIKey InChI 1.03 LDGRSKSJJICZTA-QTEAAIINSA-N KJ4 SMILES_CANONICAL CACTVS 3.385 "CN(CCN1C[C@H](CCCNC(N)=N)N(CCCC2CCCCC2)C1=N)CCn3ccnc3N" KJ4 SMILES CACTVS 3.385 "CN(CCN1C[CH](CCCNC(N)=N)N(CCCC2CCCCC2)C1=N)CCn3ccnc3N" KJ4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "[H]/N=C\1/N(C[C@@H](N1CCCC2CCCCC2)CCCN/C(=N/[H])/N)CCN(C)CCn3ccnc3N" KJ4 SMILES "OpenEye OEToolkits" 2.0.6 "CN(CCn1ccnc1N)CCN2CC(N(C2=N)CCCC3CCCCC3)CCCNC(=N)N" # # 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 KJ4 "SYSTEMATIC NAME" ACDLabs 12.01 "N-{3-[(2Z,4S)-1-(2-{[2-(2-amino-1H-imidazol-1-yl)ethyl](methyl)amino}ethyl)-3-(3-cyclohexylpropyl)-2-iminoimidazolidin-4-yl]propyl}guanidine" KJ4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-[3-[(4~{S})-2-azanylidene-1-[2-[2-(2-azanylimidazol-1-yl)ethyl-methyl-amino]ethyl]-3-(3-cyclohexylpropyl)imidazolidin-4-yl]propyl]guanidine" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site KJ4 "Create component" 2018-12-11 RCSB KJ4 "Initial release" 2019-07-31 RCSB ##