data_AIK # _chem_comp.id AIK _chem_comp.name "N-[3-(DIMETHYLAMINO)PROPYL]-2-({[4-({[4-(FORMYLAMINO)-1-METHYL-1H-PYRROL-2-YL]CARBONYL}AMINO)-1-METHYL-1H-PYRROL-2-YL]CARBONYL}AMINO)-5-ISOPROPYL-1,3-THIAZOLE-4-CARBOXAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H34 N8 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2003-12-05 _chem_comp.pdbx_modified_date 2011-06-04 _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 542.654 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AIK _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1RMX _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 AIK C14 C14 C 0 1 Y N N 3.605 -2.879 4.128 -0.403 -0.191 -2.229 C14 AIK 1 AIK C10 C10 C 0 1 Y N N 4.875 -2.147 4.116 -1.408 -0.151 -3.205 C10 AIK 2 AIK N9 N9 N 0 1 N N N 5.239 -1.295 3.135 -1.212 -0.134 -4.598 N9 AIK 3 AIK C8 C8 C 0 1 N N N 6.385 -0.681 3.104 0.037 -0.158 -5.102 C8 AIK 4 AIK C6 C6 C 0 1 Y N N 6.734 0.284 2.035 0.247 -0.021 -6.547 C6 AIK 5 AIK C7 C7 C 0 1 Y N N 5.889 1.006 1.292 -0.737 0.041 -7.511 C7 AIK 6 AIK C3 C3 C 0 1 Y N N 6.733 1.832 0.423 -0.094 0.172 -8.750 C3 AIK 7 AIK N2 N2 N 0 1 N N N 6.276 2.754 -0.452 -0.723 0.271 -10.005 N2 AIK 8 AIK C1 C1 C 0 1 N N N 7.066 3.488 -1.177 -2.068 0.244 -10.088 C1 AIK 9 AIK O1 O1 O 0 1 N N N 6.629 4.419 -1.889 -2.736 0.134 -9.081 O1 AIK 10 AIK C4 C4 C 0 1 Y N N 7.989 1.487 0.720 1.245 0.186 -8.522 C4 AIK 11 AIK N5 N5 N 0 1 Y N N 7.950 0.590 1.662 1.462 0.074 -7.186 N5 AIK 12 AIK C5 C5 C 0 1 N N N 9.171 -0.015 2.198 2.774 0.050 -6.533 C5 AIK 13 AIK O8 O8 O 0 1 N N N 7.249 -0.848 3.946 0.991 -0.294 -4.359 O8 AIK 14 AIK C11 C11 C 0 1 Y N N 5.493 -2.528 5.240 -2.607 -0.130 -2.565 C11 AIK 15 AIK N12 N12 N 0 1 Y N N 4.737 -3.388 5.860 -2.388 -0.162 -1.225 N12 AIK 16 AIK C12 C12 C 0 1 N N N 5.163 -4.044 7.098 -3.424 -0.153 -0.189 C12 AIK 17 AIK C13 C13 C 0 1 Y N N 3.606 -3.608 5.248 -1.030 -0.194 -1.000 C13 AIK 18 AIK C15 C15 C 0 1 N N N 2.507 -4.483 5.709 -0.370 -0.231 0.307 C15 AIK 19 AIK O15 O15 O 0 1 N N N 2.338 -4.612 6.910 -1.035 -0.325 1.322 O15 AIK 20 AIK N16 N16 N 0 1 N N N 1.718 -5.098 4.878 0.973 -0.162 0.386 N16 AIK 21 AIK C17 C17 C 0 1 Y N N 0.637 -5.778 5.316 1.592 -0.090 1.626 C17 AIK 22 AIK N21 N21 N 0 1 Y N N -0.161 -6.403 4.558 1.049 -0.078 2.826 N21 AIK 23 AIK C20 C20 C 0 1 Y N N -1.292 -7.079 5.164 1.831 -0.009 3.906 C20 AIK 24 AIK C25 C25 C 0 1 N N N -2.240 -7.809 4.281 1.241 0.004 5.255 C25 AIK 25 AIK O25 O25 O 0 1 N N N -3.127 -8.489 4.763 1.962 0.066 6.233 O25 AIK 26 AIK N26 N26 N 0 1 N N N -2.097 -7.714 2.992 -0.096 -0.052 5.406 N26 AIK 27 AIK C27 C27 C 0 1 N N N -2.982 -8.394 2.067 -0.682 -0.038 6.749 C27 AIK 28 AIK C28 C28 C 0 1 N N N -4.191 -7.480 1.718 -2.207 -0.111 6.640 C28 AIK 29 AIK C29 C29 C 0 1 N N N -5.477 -7.890 2.480 -2.820 -0.096 8.042 C29 AIK 30 AIK N30 N30 N 0 1 N N N -5.861 -9.242 2.002 -4.283 -0.166 7.937 N30 AIK 31 AIK C32 C32 C 0 1 N N N -6.819 -9.288 0.875 -4.806 -0.149 9.310 C32 AIK 32 AIK C31 C31 C 0 1 N N N -6.077 -10.279 3.035 -4.721 1.083 7.303 C31 AIK 33 AIK C19 C19 C 0 1 Y N N -1.232 -6.885 6.495 3.189 0.058 3.741 C19 AIK 34 AIK C22 C22 C 0 1 N N N -2.086 -7.326 7.679 4.272 0.146 4.784 C22 AIK 35 AIK C23 C23 C 0 1 N N N -1.269 -8.245 8.607 5.201 -1.062 4.658 C23 AIK 36 AIK C24 C24 C 0 1 N N N -3.466 -7.958 7.418 5.077 1.431 4.577 C24 AIK 37 AIK S18 S18 S 0 1 Y N N 0.025 -5.981 6.800 3.333 0.009 2.011 S18 AIK 38 AIK H14 H14 H 0 1 N N N 2.827 -2.821 3.370 0.661 -0.216 -2.406 H14 AIK 39 AIK H9 H9 H 0 1 N N N 4.567 -1.134 2.371 -1.975 -0.106 -5.195 H9 AIK 40 AIK H7 H7 H 0 1 N N N 4.801 1.013 1.313 -1.803 -0.001 -7.342 H7 AIK 41 AIK H2 H2 H 0 1 N N N 5.260 2.895 -0.547 -0.189 0.359 -10.809 H2 AIK 42 AIK H1 H1 H 0 1 N N N 8.141 3.376 -1.229 -2.551 0.320 -11.051 H1 AIK 43 AIK H4 H4 H 0 1 N N N 8.914 1.863 0.289 2.011 0.275 -9.279 H4 AIK 44 AIK H51 1H5 H 0 1 N N N 10.036 0.152 1.537 3.031 1.054 -6.197 H51 AIK 45 AIK H52 2H5 H 0 1 N N N 9.062 -1.101 2.310 2.741 -0.622 -5.676 H52 AIK 46 AIK H53 3H5 H 0 1 N N N 9.406 0.427 3.174 3.525 -0.300 -7.241 H53 AIK 47 AIK H11 H11 H 0 1 N N N 6.460 -2.221 5.632 -3.575 -0.097 -3.043 H11 AIK 48 AIK H121 1H12 H 0 0 N N N 4.688 -5.033 7.171 -3.643 -1.177 0.113 H121 AIK 49 AIK H122 2H12 H 0 0 N N N 6.257 -4.162 7.092 -3.072 0.413 0.672 H122 AIK 50 AIK H123 3H12 H 0 0 N N N 4.865 -3.430 7.961 -4.328 0.309 -0.584 H123 AIK 51 AIK H16 H16 H 0 1 N N N 1.903 -5.058 3.866 1.507 -0.162 -0.423 H16 AIK 52 AIK H26 H26 H 0 1 N N N -1.313 -7.163 2.614 -0.670 -0.101 4.626 H26 AIK 53 AIK H271 1H27 H 0 0 N N N -2.403 -8.600 1.156 -0.398 0.881 7.260 H271 AIK 54 AIK H272 2H27 H 0 0 N N N -3.308 -9.376 2.443 -0.317 -0.896 7.314 H272 AIK 55 AIK H281 1H28 H 0 0 N N N -4.419 -7.545 0.644 -2.491 -1.030 6.128 H281 AIK 56 AIK H282 2H28 H 0 0 N N N -3.930 -6.434 1.943 -2.572 0.746 6.075 H282 AIK 57 AIK H291 1H29 H 0 0 N N N -5.280 -7.861 3.563 -2.535 0.822 8.553 H291 AIK 58 AIK H292 2H29 H 0 0 N N N -6.284 -7.168 2.278 -2.454 -0.954 8.607 H292 AIK 59 AIK H321 1H32 H 0 0 N N N -7.832 -9.077 1.249 -5.894 -0.199 9.285 H321 AIK 60 AIK H322 2H32 H 0 0 N N N -6.539 -8.532 0.128 -4.415 -1.006 9.858 H322 AIK 61 AIK H323 3H32 H 0 0 N N N -6.804 -10.285 0.408 -4.496 0.771 9.805 H323 AIK 62 AIK H311 1H31 H 0 0 N N N -7.048 -10.104 3.522 -5.807 1.079 7.202 H311 AIK 63 AIK H312 2H31 H 0 0 N N N -6.082 -11.269 2.554 -4.416 1.929 7.918 H312 AIK 64 AIK H313 3H31 H 0 0 N N N -5.285 -10.256 3.798 -4.266 1.169 6.316 H313 AIK 65 AIK H22 H22 H 0 1 N N N -2.303 -6.412 8.260 3.821 0.155 5.776 H22 AIK 66 AIK H231 1H23 H 0 0 N N N -1.878 -8.490 9.489 5.985 -0.999 5.412 H231 AIK 67 AIK H232 2H23 H 0 0 N N N -1.021 -9.168 8.064 4.628 -1.978 4.805 H232 AIK 68 AIK H233 3H23 H 0 0 N N N -0.336 -7.768 8.942 5.652 -1.072 3.665 H233 AIK 69 AIK H241 1H24 H 0 0 N N N -3.330 -8.964 6.993 5.528 1.422 3.585 H241 AIK 70 AIK H242 2H24 H 0 0 N N N -4.016 -8.033 8.368 4.415 2.292 4.668 H242 AIK 71 AIK H243 3H24 H 0 0 N N N -4.043 -7.342 6.713 5.861 1.494 5.332 H243 AIK 72 # 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 AIK C14 C10 SING Y N 1 AIK C14 C13 DOUB Y N 2 AIK C14 H14 SING N N 3 AIK C10 N9 SING N N 4 AIK C10 C11 DOUB Y N 5 AIK N9 C8 SING N N 6 AIK N9 H9 SING N N 7 AIK C8 C6 SING N N 8 AIK C8 O8 DOUB N N 9 AIK C6 C7 DOUB Y N 10 AIK C6 N5 SING Y N 11 AIK C7 C3 SING Y N 12 AIK C7 H7 SING N N 13 AIK C3 N2 SING N N 14 AIK C3 C4 DOUB Y N 15 AIK N2 C1 SING N N 16 AIK N2 H2 SING N N 17 AIK C1 O1 DOUB N N 18 AIK C1 H1 SING N N 19 AIK C4 N5 SING Y N 20 AIK C4 H4 SING N N 21 AIK N5 C5 SING N N 22 AIK C5 H51 SING N N 23 AIK C5 H52 SING N N 24 AIK C5 H53 SING N N 25 AIK C11 N12 SING Y N 26 AIK C11 H11 SING N N 27 AIK N12 C12 SING N N 28 AIK N12 C13 SING Y N 29 AIK C12 H121 SING N N 30 AIK C12 H122 SING N N 31 AIK C12 H123 SING N N 32 AIK C13 C15 SING N N 33 AIK C15 O15 DOUB N N 34 AIK C15 N16 SING N N 35 AIK N16 C17 SING N N 36 AIK N16 H16 SING N N 37 AIK C17 N21 DOUB Y N 38 AIK C17 S18 SING Y N 39 AIK N21 C20 SING Y N 40 AIK C20 C25 SING N N 41 AIK C20 C19 DOUB Y N 42 AIK C25 O25 DOUB N N 43 AIK C25 N26 SING N N 44 AIK N26 C27 SING N N 45 AIK N26 H26 SING N N 46 AIK C27 C28 SING N N 47 AIK C27 H271 SING N N 48 AIK C27 H272 SING N N 49 AIK C28 C29 SING N N 50 AIK C28 H281 SING N N 51 AIK C28 H282 SING N N 52 AIK C29 N30 SING N N 53 AIK C29 H291 SING N N 54 AIK C29 H292 SING N N 55 AIK N30 C32 SING N N 56 AIK N30 C31 SING N N 57 AIK C32 H321 SING N N 58 AIK C32 H322 SING N N 59 AIK C32 H323 SING N N 60 AIK C31 H311 SING N N 61 AIK C31 H312 SING N N 62 AIK C31 H313 SING N N 63 AIK C19 C22 SING N N 64 AIK C19 S18 SING Y N 65 AIK C22 C23 SING N N 66 AIK C22 C24 SING N N 67 AIK C22 H22 SING N N 68 AIK C23 H231 SING N N 69 AIK C23 H232 SING N N 70 AIK C23 H233 SING N N 71 AIK C24 H241 SING N N 72 AIK C24 H242 SING N N 73 AIK C24 H243 SING N N 74 # 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 AIK SMILES ACDLabs 10.04 "O=C(Nc1nc(C(=O)NCCCN(C)C)c(s1)C(C)C)c3cc(NC(=O)c2cc(NC=O)cn2C)cn3C" AIK SMILES_CANONICAL CACTVS 3.341 "CC(C)c1sc(NC(=O)c2cc(NC(=O)c3cc(NC=O)cn3C)cn2C)nc1C(=O)NCCCN(C)C" AIK SMILES CACTVS 3.341 "CC(C)c1sc(NC(=O)c2cc(NC(=O)c3cc(NC=O)cn3C)cn2C)nc1C(=O)NCCCN(C)C" AIK SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)c1c(nc(s1)NC(=O)c2cc(cn2C)NC(=O)c3cc(cn3C)NC=O)C(=O)NCCCN(C)C" AIK SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)c1c(nc(s1)NC(=O)c2cc(cn2C)NC(=O)c3cc(cn3C)NC=O)C(=O)NCCCN(C)C" AIK InChI InChI 1.03 "InChI=1S/C25H34N8O4S/c1-15(2)21-20(24(37)26-8-7-9-31(3)4)29-25(38-21)30-23(36)19-11-17(13-33(19)6)28-22(35)18-10-16(27-14-34)12-32(18)5/h10-15H,7-9H2,1-6H3,(H,26,37)(H,27,34)(H,28,35)(H,29,30,36)" AIK InChIKey InChI 1.03 VDYCDKRATGWFDA-UHFFFAOYSA-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 AIK "SYSTEMATIC NAME" ACDLabs 10.04 "N-[3-(dimethylamino)propyl]-2-({[4-({[4-(formylamino)-1-methyl-1H-pyrrol-2-yl]carbonyl}amino)-1-methyl-1H-pyrrol-2-yl]carbonyl}amino)-5-(1-methylethyl)-1,3-thiazole-4-carboxamide" AIK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-(3-dimethylaminopropyl)-2-[[4-[(4-formamido-1-methyl-pyrrol-2-yl)carbonylamino]-1-methyl-pyrrol-2-yl]carbonylamino]-5-propan-2-yl-1,3-thiazole-4-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site AIK "Create component" 2003-12-05 RCSB AIK "Modify descriptor" 2011-06-04 RCSB #