data_3B5 # _chem_comp.id 3B5 _chem_comp.name AIK-18/51 _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H38 N9 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ;N,N-dimethyl-3-[({2-[({1-methyl-4-[({1-methyl-4-[(pyridin-3-ylcarbonyl)amino]-1H-pyrrol-2-yl}carbonyl)amino]-1H-pyrrol- 2-yl}carbonyl)amino]-5-(propan-2-yl)-1,3-thiazol-4-yl}carbonyl)amino]propan-1-aminium ; _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2014-07-17 _chem_comp.pdbx_modified_date 2020-06-17 _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 620.746 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3B5 _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 2MNE _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 3B5 C10 C10 C 0 1 Y N N -1.158 -6.789 3.097 4.859 1.213 -0.023 C10 3B5 1 3B5 C8 C8 C 0 1 Y N N -0.512 -5.395 4.741 7.093 1.111 -0.081 C8 3B5 2 3B5 C6 C6 C 0 1 N N N 0.533 -4.271 6.494 8.640 -0.700 0.051 C6 3B5 3 3B5 C3 C3 C 0 1 Y N N 2.188 -2.961 7.869 10.277 -2.585 0.189 C3 3B5 4 3B5 C1 C1 C 0 1 Y N N 1.915 -0.592 8.217 12.608 -2.083 0.064 C1 3B5 5 3B5 C4 C4 C 0 1 Y N N 1.004 -2.976 7.125 10.026 -1.213 0.059 C4 3B5 6 3B5 C5 C5 C 0 1 Y N N 0.289 -1.780 6.997 11.107 -0.339 -0.062 C5 3B5 7 3B5 C11 C11 C 0 1 Y N N -0.761 -6.666 5.265 6.721 2.413 -0.200 C11 3B5 8 3B5 N12 N12 N 0 1 Y N N -1.092 -7.492 4.251 5.365 2.485 -0.166 N12 3B5 9 3B5 C12 C12 C 0 1 N N N -1.185 -8.942 4.370 4.573 3.713 -0.264 C12 3B5 10 3B5 C13 C13 C 0 1 N N N -1.597 -7.355 1.760 3.440 0.850 0.051 C13 3B5 11 3B5 C15 C15 C 0 1 Y N N -1.901 -7.147 -0.551 1.716 -0.799 0.036 C15 3B5 12 3B5 C17 C17 C 0 1 Y N N -2.268 -7.244 -2.773 -0.516 -0.669 -0.052 C17 3B5 13 3B5 N21 N21 N 0 1 N N N -1.709 -5.950 -4.790 -2.119 1.168 -0.064 N21 3B5 14 3B5 C20 C20 C 0 1 N N N -2.412 -6.868 -4.235 -1.889 -0.159 -0.122 C20 3B5 15 3B5 C25 C25 C 0 1 N N N -3.002 -5.299 -9.772 -6.685 3.888 0.127 C25 3B5 16 3B5 C27 C27 C 0 1 N N N -2.129 -6.245 -10.572 -6.714 4.726 -1.152 C27 3B5 17 3B5 C28 C28 C 0 1 N N N -0.471 -3.726 -8.773 -6.951 0.890 0.008 C28 3B5 18 3B5 C32 C32 C 0 1 N N N 2.540 -0.651 -10.345 -9.439 -3.361 0.136 C32 3B5 19 3B5 C31 C31 C 0 1 N N N 1.441 -1.271 -9.430 -8.084 -2.649 0.141 C31 3B5 20 3B5 C19 C19 C 0 1 N N N -3.343 -9.502 -2.919 -1.057 -3.137 0.000 C19 3B5 21 3B5 C22 C22 C 0 1 Y N N -1.877 -5.532 -5.990 -3.421 1.646 -0.023 C22 3B5 22 3B5 C23 C23 C 0 1 Y N N -1.377 -4.520 -7.910 -5.647 1.574 0.013 C23 3B5 23 3B5 C24 C24 C 0 1 Y N N -2.440 -5.203 -8.368 -5.535 2.917 0.067 C24 3B5 24 3B5 C34 C34 C 0 1 N N N 3.855 1.294 -11.016 -10.497 -5.517 0.445 C34 3B5 25 3B5 N33 N33 N 1 1 N N N 2.723 0.832 -10.199 -9.229 -4.813 0.210 N33 3B5 26 3B5 C35 C35 C 0 1 N N N 1.591 1.508 -10.491 -8.568 -5.312 -1.003 C35 3B5 27 3B5 C30 C30 C 0 1 N N N 1.576 -2.812 -9.329 -8.302 -1.137 0.064 C30 3B5 28 3B5 N29 N29 N 0 1 N N N 0.679 -3.380 -8.327 -7.005 -0.456 0.069 N29 3B5 29 3B5 O28 O28 O 0 1 N N N -0.835 -3.440 -9.903 -7.978 1.538 -0.052 O28 3B5 30 3B5 N22 N22 N 0 1 Y N N -1.118 -4.605 -6.591 -4.488 0.911 -0.034 N22 3B5 31 3B5 C26 C26 C 0 1 N N N -4.445 -5.767 -9.765 -6.512 4.809 1.337 C26 3B5 32 3B5 S22 S22 S 0 1 Y N N -3.072 -6.038 -7.069 -3.879 3.343 0.060 S22 3B5 33 3B5 O20 O20 O 0 1 N N N -3.266 -7.486 -4.850 -2.821 -0.933 -0.231 O20 3B5 34 3B5 N19 N19 N 0 1 Y N N -2.818 -8.341 -2.207 -0.144 -1.992 0.002 N19 3B5 35 3B5 C18 C18 C 0 1 Y N N -2.670 -8.272 -0.868 1.212 -2.061 0.058 C18 3B5 36 3B5 C16 C16 C 0 1 Y N N -1.612 -6.523 -1.771 0.634 0.092 -0.029 C16 3B5 37 3B5 N14 N14 N 0 1 N N N -1.500 -6.696 0.665 3.077 -0.448 0.079 N14 3B5 38 3B5 O13 O13 O 0 1 N N N -2.056 -8.483 1.788 2.590 1.720 0.087 O13 3B5 39 3B5 C9 C9 C 0 1 Y N N -0.768 -5.475 3.370 5.926 0.342 0.031 C9 3B5 40 3B5 N7 N7 N 0 1 N N N -0.094 -4.278 5.379 8.412 0.622 -0.074 N7 3B5 41 3B5 O6 O6 O 0 1 N N N 0.803 -5.303 7.087 7.706 -1.471 0.158 O6 3B5 42 3B5 N1 N1 N 0 1 Y N N 0.766 -0.628 7.513 12.342 -0.797 -0.056 N1 3B5 43 3B5 C2 C2 C 0 1 Y N N 2.641 -1.766 8.433 11.592 -3.014 0.190 C2 3B5 44 3B5 H3 H3 H 0 1 N N N 2.751 -3.872 8.007 9.465 -3.289 0.290 H3 3B5 45 3B5 H1 H1 H 0 1 N N N 2.275 0.345 8.615 13.636 -2.415 0.065 H1 3B5 46 3B5 H5 H5 H 0 1 N N N -0.658 -1.779 6.478 10.929 0.721 -0.163 H5 3B5 47 3B5 H11 H11 H 0 1 N N N -0.699 -6.941 6.307 7.393 3.252 -0.305 H11 3B5 48 3B5 H123 H123 H 0 0 N N N -1.099 -9.230 5.428 4.477 4.164 0.723 H123 3B5 49 3B5 H121 H121 H 0 0 N N N -2.155 -9.281 3.976 5.069 4.413 -0.937 H121 3B5 50 3B5 H122 H122 H 0 0 N N N -0.372 -9.410 3.795 3.582 3.476 -0.653 H122 3B5 51 3B5 H21 H21 H 0 1 N N N -0.979 -5.531 -4.249 -1.374 1.789 -0.052 H21 3B5 52 3B5 H25 H25 H 0 1 N N N -2.958 -4.303 -10.237 -7.621 3.337 0.222 H25 3B5 53 3B5 H273 H273 H 0 0 N N N -1.090 -5.884 -10.561 -6.837 4.070 -2.014 H273 3B5 54 3B5 H271 H271 H 0 0 N N N -2.172 -7.250 -10.126 -7.546 5.429 -1.108 H271 3B5 55 3B5 H272 H272 H 0 0 N N N -2.491 -6.289 -11.610 -5.778 5.277 -1.247 H272 3B5 56 3B5 H322 H322 H 0 0 N N N 2.272 -0.861 -11.391 -10.024 -3.034 0.996 H322 3B5 57 3B5 H321 H321 H 0 0 N N N 3.497 -1.138 -10.107 -9.974 -3.117 -0.782 H321 3B5 58 3B5 H312 H312 H 0 0 N N N 1.532 -0.839 -8.422 -7.549 -2.893 1.059 H312 3B5 59 3B5 H311 H311 H 0 0 N N N 0.452 -1.027 -9.846 -7.499 -2.976 -0.718 H311 3B5 60 3B5 H193 H193 H 0 0 N N N -3.726 -10.235 -2.194 -1.178 -3.504 -1.019 H193 3B5 61 3B5 H192 H192 H 0 0 N N N -4.159 -9.185 -3.585 -0.647 -3.931 0.625 H192 3B5 62 3B5 H191 H191 H 0 0 N N N -2.540 -9.961 -3.515 -2.026 -2.830 0.393 H191 3B5 63 3B5 H341 H341 H 0 0 N N N 4.757 0.722 -10.751 -11.187 -5.304 -0.371 H341 3B5 64 3B5 H342 H342 H 0 0 N N N 3.625 1.142 -12.081 -10.313 -6.590 0.496 H342 3B5 65 3B5 H343 H343 H 0 0 N N N 4.031 2.363 -10.828 -10.931 -5.178 1.386 H343 3B5 66 3B5 H353 H353 H 0 0 N N N 0.769 1.136 -9.862 -7.599 -4.825 -1.115 H353 3B5 67 3B5 H352 H352 H 0 0 N N N 1.744 2.580 -10.298 -8.425 -6.390 -0.922 H352 3B5 68 3B5 H351 H351 H 0 0 N N N 1.338 1.359 -11.551 -9.188 -5.092 -1.872 H351 3B5 69 3B5 H302 H302 H 0 0 N N N 1.338 -3.253 -10.308 -8.837 -0.893 -0.854 H302 3B5 70 3B5 H301 H301 H 0 0 N N N 2.613 -3.060 -9.057 -8.887 -0.810 0.924 H301 3B5 71 3B5 H29 H29 H 0 1 N N N 0.941 -3.490 -7.368 -6.186 -0.973 0.116 H29 3B5 72 3B5 H263 H263 H 0 0 N N N -5.056 -5.065 -9.179 -5.576 5.360 1.242 H263 3B5 73 3B5 H261 H261 H 0 0 N N N -4.822 -5.808 -10.798 -7.344 5.512 1.381 H261 3B5 74 3B5 H262 H262 H 0 0 N N N -4.503 -6.768 -9.314 -6.492 4.212 2.248 H262 3B5 75 3B5 H18 H18 H 0 1 N N N -3.079 -8.973 -0.155 1.794 -2.969 0.110 H18 3B5 76 3B5 H16 H16 H 0 1 N N N -0.996 -5.647 -1.912 0.692 1.170 -0.060 H16 3B5 77 3B5 H14 H14 H 0 1 N N N -1.099 -5.781 0.710 3.755 -1.140 0.129 H14 3B5 78 3B5 H9 H9 H 0 1 N N N -0.681 -4.671 2.654 5.873 -0.732 0.140 H9 3B5 79 3B5 H7 H7 H 0 1 N N N -0.289 -3.396 4.949 9.157 1.237 -0.159 H7 3B5 80 3B5 H2 H2 H 0 1 N N N 3.542 -1.750 9.029 11.824 -4.064 0.292 H2 3B5 81 3B5 H33 H33 H 0 1 N N N 2.961 1.001 -9.243 -8.655 -5.011 1.031 H33 3B5 82 # # 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 3B5 C34 N33 SING N N 1 3B5 C27 C25 SING N N 2 3B5 C35 N33 SING N N 3 3B5 C32 N33 SING N N 4 3B5 C32 C31 SING N N 5 3B5 O28 C28 DOUB N N 6 3B5 C25 C26 SING N N 7 3B5 C25 C24 SING N N 8 3B5 C31 C30 SING N N 9 3B5 C30 N29 SING N N 10 3B5 C28 N29 SING N N 11 3B5 C28 C23 SING N N 12 3B5 C24 C23 DOUB Y N 13 3B5 C24 S22 SING Y N 14 3B5 C23 N22 SING Y N 15 3B5 S22 C22 SING Y N 16 3B5 N22 C22 DOUB Y N 17 3B5 C22 N21 SING N N 18 3B5 O20 C20 DOUB N N 19 3B5 N21 C20 SING N N 20 3B5 C20 C17 SING N N 21 3B5 C19 N19 SING N N 22 3B5 C17 N19 SING Y N 23 3B5 C17 C16 DOUB Y N 24 3B5 N19 C18 SING Y N 25 3B5 C16 C15 SING Y N 26 3B5 C18 C15 DOUB Y N 27 3B5 C15 N14 SING N N 28 3B5 N14 C13 SING N N 29 3B5 C13 O13 DOUB N N 30 3B5 C13 C10 SING N N 31 3B5 C10 C9 DOUB Y N 32 3B5 C10 N12 SING Y N 33 3B5 C9 C8 SING Y N 34 3B5 N12 C12 SING N N 35 3B5 N12 C11 SING Y N 36 3B5 C8 C11 DOUB Y N 37 3B5 C8 N7 SING N N 38 3B5 N7 C6 SING N N 39 3B5 C6 O6 DOUB N N 40 3B5 C6 C4 SING N N 41 3B5 C5 C4 DOUB Y N 42 3B5 C5 N1 SING Y N 43 3B5 C4 C3 SING Y N 44 3B5 N1 C1 DOUB Y N 45 3B5 C3 C2 DOUB Y N 46 3B5 C1 C2 SING Y N 47 3B5 C3 H3 SING N N 48 3B5 C1 H1 SING N N 49 3B5 C5 H5 SING N N 50 3B5 C11 H11 SING N N 51 3B5 C12 H123 SING N N 52 3B5 C12 H121 SING N N 53 3B5 C12 H122 SING N N 54 3B5 N21 H21 SING N N 55 3B5 C25 H25 SING N N 56 3B5 C27 H273 SING N N 57 3B5 C27 H271 SING N N 58 3B5 C27 H272 SING N N 59 3B5 C32 H322 SING N N 60 3B5 C32 H321 SING N N 61 3B5 C31 H312 SING N N 62 3B5 C31 H311 SING N N 63 3B5 C19 H193 SING N N 64 3B5 C19 H192 SING N N 65 3B5 C19 H191 SING N N 66 3B5 C34 H341 SING N N 67 3B5 C34 H342 SING N N 68 3B5 C34 H343 SING N N 69 3B5 C35 H353 SING N N 70 3B5 C35 H352 SING N N 71 3B5 C35 H351 SING N N 72 3B5 C30 H302 SING N N 73 3B5 C30 H301 SING N N 74 3B5 N29 H29 SING N N 75 3B5 C26 H263 SING N N 76 3B5 C26 H261 SING N N 77 3B5 C26 H262 SING N N 78 3B5 C18 H18 SING N N 79 3B5 C16 H16 SING N N 80 3B5 N14 H14 SING N N 81 3B5 C9 H9 SING N N 82 3B5 N7 H7 SING N N 83 3B5 C2 H2 SING N N 84 3B5 N33 H33 SING N N 85 # # 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 3B5 SMILES ACDLabs 12.01 "O=C(Nc1nc(C(=O)NCCC[NH+](C)C)c(s1)C(C)C)c4cc(NC(=O)c3cc(NC(=O)c2cccnc2)cn3C)cn4C" 3B5 InChI InChI 1.03 "InChI=1S/C30H37N9O4S/c1-18(2)25-24(29(43)32-11-8-12-37(3)4)35-30(44-25)36-28(42)23-14-21(17-39(23)6)34-27(41)22-13-20(16-38(22)5)33-26(40)19-9-7-10-31-15-19/h7,9-10,13-18H,8,11-12H2,1-6H3,(H,32,43)(H,33,40)(H,34,41)(H,35,36,42)/p+1" 3B5 InChIKey InChI 1.03 YRHWSAKFUPDHFH-UHFFFAOYSA-O 3B5 SMILES_CANONICAL CACTVS 3.385 "CC(C)c1sc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cccnc4)cn3C)cn2C)nc1C(=O)NCCC[NH+](C)C" 3B5 SMILES CACTVS 3.385 "CC(C)c1sc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cccnc4)cn3C)cn2C)nc1C(=O)NCCC[NH+](C)C" 3B5 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)c1c(nc(s1)NC(=O)c2cc(cn2C)NC(=O)c3cc(cn3C)NC(=O)c4cccnc4)C(=O)NCCC[NH+](C)C" 3B5 SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)c1c(nc(s1)NC(=O)c2cc(cn2C)NC(=O)c3cc(cn3C)NC(=O)c4cccnc4)C(=O)NCCC[NH+](C)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 3B5 "SYSTEMATIC NAME" ACDLabs 12.01 "N,N-dimethyl-3-[({2-[({1-methyl-4-[({1-methyl-4-[(pyridin-3-ylcarbonyl)amino]-1H-pyrrol-2-yl}carbonyl)amino]-1H-pyrrol-2-yl}carbonyl)amino]-5-(propan-2-yl)-1,3-thiazol-4-yl}carbonyl)amino]propan-1-aminium" 3B5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "dimethyl-[3-[[2-[[1-methyl-4-[[1-methyl-4-(pyridin-3-ylcarbonylamino)pyrrol-2-yl]carbonylamino]pyrrol-2-yl]carbonylamino]-5-propan-2-yl-1,3-thiazol-4-yl]carbonylamino]propyl]azanium" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 3B5 "Create component" 2014-07-17 RCSB 3B5 "Initial release" 2014-07-30 RCSB 3B5 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 3B5 _pdbx_chem_comp_synonyms.name "N,N-dimethyl-3-[({2-[({1-methyl-4-[({1-methyl-4-[(pyridin-3-ylcarbonyl)amino]-1H-pyrrol-2-yl}carbonyl)amino]-1H-pyrrol-2-yl}carbonyl)amino]-5-(propan-2-yl)-1,3-thiazol-4-yl}carbonyl)amino]propan-1-aminium" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##