data_MIU # _chem_comp.id MIU _chem_comp.name "N-{(1S)-1-{[4-(3-AMINOPROPYL)PIPERAZIN-1-YL]CARBONYL}-4-[(DIAMINOMETHYLENE)AMINO]BUTYL}-3-(TRIFLUOROMETHYL)BENZENESULFONAMIDE" _chem_comp.type peptide-like _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H32 F3 N7 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "L-ARGININE TEMPLATE INHIBITOR CS107" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2004-09-02 _chem_comp.pdbx_modified_date 2021-03-01 _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 507.573 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MIU _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 1W7G _chem_comp.pdbx_subcomponent_list "025 ARG 026" _chem_comp.pdbx_processing_site EBI # # 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 MIU C1 C1 C 0 1 Y N N 17.155 -17.292 21.985 -0.191 -3.148 0.481 C1 025 1 MIU S11 S11 S 0 1 N N N 15.424 -17.533 21.925 -1.834 -2.607 0.146 S11 025 2 MIU O24 O24 O 0 1 N N N 14.927 -18.442 23.121 -1.927 -2.455 -1.263 O24 025 3 MIU O25 O25 O 0 1 N N N 15.010 -18.222 20.556 -2.696 -3.454 0.895 O25 025 4 MIU C2 C2 C 0 1 Y N N 17.976 -17.716 20.908 0.085 -3.838 1.646 C2 025 5 MIU C3 C3 C 0 1 Y N N 19.380 -17.502 20.981 1.375 -4.262 1.909 C3 025 6 MIU C4 C4 C 0 1 Y N N 19.949 -16.874 22.124 2.387 -3.995 1.007 C4 025 7 MIU C5 C5 C 0 1 Y N N 19.116 -16.447 23.213 2.111 -3.306 -0.159 C5 025 8 MIU C6 C6 C 0 1 N N N 19.750 -15.757 24.454 3.215 -3.015 -1.143 C6 025 9 MIU F61 F61 F 0 1 N N N 20.647 -16.581 25.060 4.419 -3.538 -0.660 F61 025 10 MIU F1 F1 F 0 1 N N N 20.399 -14.616 24.076 2.910 -3.605 -2.374 F1 025 11 MIU F6 F6 F 0 1 N N N 18.794 -15.420 25.364 3.340 -1.631 -1.307 F6 025 12 MIU C10 C10 C 0 1 Y N N 17.711 -16.669 23.127 0.821 -2.886 -0.424 C10 025 13 MIU N12 N12 N 0 1 N N N 14.523 -16.047 21.981 -1.993 -1.091 0.792 N ARG 14 MIU C13 C13 C 0 1 N N S 14.764 -15.071 20.885 -1.204 0.020 0.255 CA ARG 15 MIU C14 C14 C 0 1 N N N 15.946 -14.050 21.248 -0.832 0.959 1.374 C ARG 16 MIU O15 O15 O 0 1 N N N 16.142 -13.800 22.450 -1.308 0.805 2.478 O ARG 17 MIU C16 C16 C 0 1 N N N 13.338 -14.488 20.624 -2.029 0.774 -0.790 CB ARG 18 MIU C17 C17 C 0 1 N N N 12.607 -13.730 21.760 -3.296 1.328 -0.137 CG ARG 19 MIU C18 C18 C 0 1 N N N 12.300 -12.315 21.267 -4.181 1.974 -1.206 CD ARG 20 MIU N19 N19 N 0 1 N N N 11.591 -11.437 22.228 -5.394 2.505 -0.580 NE ARG 21 MIU C20 C20 C 0 1 N N N 12.174 -10.807 23.244 -6.561 2.035 -0.919 CZ ARG 22 MIU N22 N22 N 0 1 N N N 11.759 -11.056 24.455 -7.706 2.618 -0.429 NH1 ARG 23 MIU N21 N21 N 0 1 N N N 13.142 -9.939 23.131 -6.648 0.957 -1.768 NH2 ARG 24 MIU N26 N26 N 0 1 N N N 16.751 -13.465 20.272 0.029 1.971 1.146 N26 026 25 MIU C27 C27 C 0 1 N N N 18.017 -12.781 20.573 0.503 2.821 2.249 C27 026 26 MIU C28 C28 C 0 1 N N N 19.104 -13.451 19.809 2.033 2.881 2.195 C28 026 27 MIU N29 N29 N 0 1 N N N 18.746 -13.410 18.324 2.456 3.308 0.854 N29 026 28 MIU C30 C30 C 0 1 N N N 17.450 -14.137 18.001 2.049 2.336 -0.168 C30 026 29 MIU C31 C31 C 0 1 N N N 16.315 -13.499 18.805 0.524 2.250 -0.210 C31 026 30 MIU C32 C32 C 0 1 N N N 19.548 -14.410 17.612 3.905 3.544 0.810 C32 026 31 MIU C33 C33 C 0 1 N N N 20.469 -14.007 16.424 4.272 4.220 -0.512 C33 026 32 MIU C8 C8 C 0 1 N N N 20.448 -12.507 16.073 5.781 4.466 -0.558 C8 026 33 MIU N9 N9 N 0 1 N N N 19.080 -12.103 15.696 6.133 5.115 -1.828 N9 026 34 MIU H2 H2 H 0 1 N N N 17.540 -18.195 20.044 -0.706 -4.046 2.351 H2 025 35 MIU H3 H3 H 0 1 N N N 20.016 -17.817 20.167 1.591 -4.801 2.820 H3 025 36 MIU H4 H4 H 0 1 N N N 21.016 -16.717 22.173 3.395 -4.326 1.213 H4 025 37 MIU H10 H10 H 0 1 N N N 17.068 -16.360 23.938 0.604 -2.350 -1.336 H10 025 38 MIU H12 H12 H 0 1 N N N 13.554 -16.290 21.949 -2.609 -0.938 1.526 H ARG 39 MIU H13 H13 H 0 1 N N N 15.161 -15.487 19.948 -0.298 -0.369 -0.209 HA ARG 40 MIU H161 H161 H 0 0 N N N 13.444 -13.773 19.795 -1.439 1.596 -1.195 HB2 ARG 41 MIU H162 H162 H 0 0 N N N 12.698 -15.344 20.362 -2.304 0.093 -1.596 HB3 ARG 42 MIU H171 H171 H 0 0 N N N 11.671 -14.249 22.016 -3.842 0.517 0.345 HG2 ARG 43 MIU H172 H172 H 0 0 N N N 13.247 -13.685 22.653 -3.023 2.075 0.609 HG3 ARG 44 MIU H181 H181 H 0 0 N N N 13.260 -11.834 21.028 -3.635 2.785 -1.687 HD2 ARG 45 MIU H182 H182 H 0 0 N N N 11.664 -12.408 20.375 -4.453 1.227 -1.951 HD3 ARG 46 MIU H221 H221 H 0 0 N N N 12.180 -10.591 25.233 -7.645 3.378 0.170 HH11 ARG 47 MIU H222 H222 H 0 0 N N N 11.020 -11.712 24.605 -8.575 2.268 -0.682 HH12 ARG 48 MIU H211 H211 H 0 0 N N N 13.523 -9.506 23.948 -5.847 0.468 -2.015 HH21 ARG 49 MIU H212 H212 H 0 0 N N N 13.503 -9.707 22.228 -7.510 0.685 -2.120 HH22 ARG 50 MIU H271 H271 H 0 0 N N N 17.950 -11.724 20.278 0.093 3.825 2.139 H271 026 51 MIU H272 H272 H 0 0 N N N 18.227 -12.841 21.651 0.186 2.396 3.201 H272 026 52 MIU H281 H281 H 0 0 N N N 20.056 -12.927 19.978 2.396 3.593 2.935 H281 026 53 MIU H282 H282 H 0 0 N N N 19.204 -14.495 20.140 2.443 1.894 2.408 H282 026 54 MIU H301 H301 H 0 0 N N N 17.236 -14.053 16.925 2.424 2.653 -1.141 H301 026 55 MIU H302 H302 H 0 0 N N N 17.544 -15.200 18.270 2.459 1.356 0.078 H302 026 56 MIU H311 H311 H 0 0 N N N 15.395 -14.092 18.697 0.222 1.447 -0.883 H311 026 57 MIU H312 H312 H 0 0 N N N 16.123 -12.478 18.444 0.117 3.198 -0.561 H312 026 58 MIU H321 H321 H 0 0 N N N 20.213 -14.853 18.368 4.194 4.189 1.640 H321 026 59 MIU H322 H322 H 0 0 N N N 18.828 -15.132 17.200 4.431 2.592 0.889 H322 026 60 MIU H331 H331 H 0 0 N N N 21.501 -14.274 16.694 3.983 3.576 -1.342 H331 026 61 MIU H332 H332 H 0 0 N N N 20.135 -14.564 15.536 3.746 5.172 -0.591 H332 026 62 MIU H8C1 H8C1 H 0 0 N N N 20.774 -11.923 16.946 6.070 5.110 0.272 H8C1 026 63 MIU H8C2 H8C2 H 0 0 N N N 21.129 -12.320 15.230 6.307 3.514 -0.479 H8C2 026 64 MIU H9N1 H9N1 H 0 0 N N N 19.070 -11.129 15.469 5.610 5.969 -1.955 H9N1 026 65 MIU H9N2 H9N2 H 0 0 N N N 18.783 -12.633 14.902 7.126 5.288 -1.883 H9N2 026 66 # # 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 MIU C1 S11 SING N N 1 MIU C1 C2 DOUB Y N 2 MIU C1 C10 SING Y N 3 MIU S11 N12 SING N N 4 MIU S11 O24 DOUB N N 5 MIU S11 O25 DOUB N N 6 MIU N12 C13 SING N N 7 MIU N12 H12 SING N N 8 MIU C13 C14 SING N N 9 MIU C13 C16 SING N N 10 MIU C13 H13 SING N N 11 MIU C2 C3 SING Y N 12 MIU C2 H2 SING N N 13 MIU C3 C4 DOUB Y N 14 MIU C3 H3 SING N N 15 MIU C4 C5 SING Y N 16 MIU C4 H4 SING N N 17 MIU C5 C6 SING N N 18 MIU C5 C10 DOUB Y N 19 MIU C6 F61 SING N N 20 MIU C6 F1 SING N N 21 MIU C6 F6 SING N N 22 MIU C10 H10 SING N N 23 MIU C14 O15 DOUB N N 24 MIU C14 N26 SING N N 25 MIU N26 C27 SING N N 26 MIU N26 C31 SING N N 27 MIU C27 C28 SING N N 28 MIU C27 H271 SING N N 29 MIU C27 H272 SING N N 30 MIU C28 N29 SING N N 31 MIU C28 H281 SING N N 32 MIU C28 H282 SING N N 33 MIU N29 C30 SING N N 34 MIU N29 C32 SING N N 35 MIU C30 C31 SING N N 36 MIU C30 H301 SING N N 37 MIU C30 H302 SING N N 38 MIU C31 H311 SING N N 39 MIU C31 H312 SING N N 40 MIU C32 C33 SING N N 41 MIU C32 H321 SING N N 42 MIU C32 H322 SING N N 43 MIU C16 C17 SING N N 44 MIU C16 H161 SING N N 45 MIU C16 H162 SING N N 46 MIU C17 C18 SING N N 47 MIU C17 H171 SING N N 48 MIU C17 H172 SING N N 49 MIU C18 N19 SING N N 50 MIU C18 H181 SING N N 51 MIU C18 H182 SING N N 52 MIU N19 C20 DOUB N N 53 MIU C20 N21 SING N N 54 MIU C20 N22 SING N N 55 MIU N21 H211 SING N N 56 MIU N21 H212 SING N N 57 MIU N22 H221 SING N N 58 MIU N22 H222 SING N N 59 MIU C33 C8 SING N N 60 MIU C33 H331 SING N N 61 MIU C33 H332 SING N N 62 MIU C8 N9 SING N N 63 MIU C8 H8C1 SING N N 64 MIU C8 H8C2 SING N N 65 MIU N9 H9N1 SING N N 66 MIU N9 H9N2 SING N N 67 # # 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 MIU SMILES ACDLabs 12.01 "FC(F)(F)c1cc(ccc1)S(=O)(=O)NC(C(=O)N2CCN(CCCN)CC2)CCC/N=C(\\N)N" MIU InChI InChI 1.03 "InChI=1S/C20H32F3N7O3S/c21-20(22,23)15-4-1-5-16(14-15)34(32,33)28-17(6-2-8-27-19(25)26)18(31)30-12-10-29(11-13-30)9-3-7-24/h1,4-5,14,17,28H,2-3,6-13,24H2,(H4,25,26,27)/t17-/m0/s1" MIU InChIKey InChI 1.03 KGJKWHCPJPBEJP-KRWDZBQOSA-N MIU SMILES_CANONICAL CACTVS 3.385 "NCCCN1CCN(CC1)C(=O)[C@H](CCCN=C(N)N)N[S](=O)(=O)c2cccc(c2)C(F)(F)F" MIU SMILES CACTVS 3.385 "NCCCN1CCN(CC1)C(=O)[CH](CCCN=C(N)N)N[S](=O)(=O)c2cccc(c2)C(F)(F)F" MIU SMILES_CANONICAL "OpenEye OEToolkits" 1.7.5 "c1cc(cc(c1)S(=O)(=O)N[C@@H](CCCN=C(N)N)C(=O)N2CCN(CC2)CCCN)C(F)(F)F" MIU SMILES "OpenEye OEToolkits" 1.7.5 "c1cc(cc(c1)S(=O)(=O)NC(CCCN=C(N)N)C(=O)N2CCN(CC2)CCCN)C(F)(F)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 MIU "SYSTEMATIC NAME" ACDLabs 12.01 "N-{(2S)-1-[4-(3-aminopropyl)piperazin-1-yl]-5-[(diaminomethylidene)amino]-1-oxopentan-2-yl}-3-(trifluoromethyl)benzenesulfonamide" MIU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "2-[(4S)-5-[4-(3-azanylpropyl)piperazin-1-yl]-5-oxo-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentyl]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 MIU "Create component" 2004-09-02 EBI MIU "Modify subcomponent list" 2011-02-24 RCSB MIU "Modify descriptor" 2011-06-04 RCSB MIU "Modify descriptor" 2012-01-05 RCSB MIU "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id MIU _pdbx_chem_comp_synonyms.name "L-ARGININE TEMPLATE INHIBITOR CS107" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##