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                    2008-10-14 
_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 InChI            InChI                1.02b 
InChI=1/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)/f/h26-28,30H 
AIK InChIKey         InChI                1.02b VDYCDKRATGWFDA-KHYXBLAFCL 
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 
# 
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                     
# 
