data_23H
# 
_chem_comp.id                                    23H 
_chem_comp.name                                  "N-[4-(acetylamino)phenyl]-2-(1H-benzotriazol-1-yl)-N-[(1R)-2-[(2-methylbutan-2-yl)amino]-1-(1-methyl-1H-pyrrol-2-yl)-2-oxoethyl]acetamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 H33 N7 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-08-26 
_chem_comp.pdbx_modified_date                    2013-09-27 
_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                        515.607 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     23H 
_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        4MDS 
_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 
23H O1  O1  O 0 1 N N N -13.412 16.290 -23.514 -2.036 -1.451 0.742  O1  23H 1  
23H C1  C1  C 0 1 N N N -14.039 15.246 -23.752 -1.628 -0.354 0.424  C1  23H 2  
23H N1  N1  N 0 1 N N N -15.349 15.213 -23.456 -0.350 -0.199 0.027  N1  23H 3  
23H C2  C2  C 0 1 N N R -16.072 16.411 -22.937 0.107  1.095  -0.486 C2  23H 4  
23H C3  C3  C 0 1 N N N -16.143 17.480 -24.007 1.227  1.612  0.380  C3  23H 5  
23H O2  O2  O 0 1 N N N -16.387 17.174 -25.172 1.831  0.853  1.107  O2  23H 6  
23H N2  N2  N 0 1 N N N -15.912 18.732 -23.600 1.556  2.919  0.346  N2  23H 7  
23H C24 C24 C 0 1 N N N -15.986 19.976 -24.395 2.703  3.405  1.117  C24 23H 8  
23H C25 C25 C 0 1 N N N -17.461 20.209 -24.778 3.973  2.691  0.650  C25 23H 9  
23H C27 C27 C 0 1 N N N -15.135 19.979 -25.655 2.858  4.912  0.906  C27 23H 10 
23H C28 C28 C 0 1 N N N -13.723 19.453 -25.488 4.055  5.420  1.712  C28 23H 11 
23H C26 C26 C 0 1 N N N -15.539 21.095 -23.439 2.475  3.120  2.603  C26 23H 12 
23H C19 C19 C 0 1 Y N N -17.430 16.118 -22.381 0.600  0.930  -1.900 C19 23H 13 
23H C20 C20 C 0 1 Y N N -18.574 16.211 -23.174 0.637  -0.226 -2.595 C20 23H 14 
23H C21 C21 C 0 1 Y N N -19.606 15.844 -22.342 1.166  0.064  -3.868 C21 23H 15 
23H C22 C22 C 0 1 Y N N -19.089 15.550 -21.096 1.432  1.385  -3.903 C22 23H 16 
23H N7  N7  N 0 1 Y N N -17.755 15.723 -21.152 1.082  1.923  -2.701 N7  23H 17 
23H C23 C23 C 0 1 N N N -16.798 15.515 -20.035 1.206  3.335  -2.328 C23 23H 18 
23H C11 C11 C 0 1 Y N N -16.103 14.034 -23.742 0.543  -1.275 0.104  C11 23H 19 
23H C12 C12 C 0 1 Y N N -17.007 14.078 -24.793 0.154  -2.457 0.723  C12 23H 20 
23H C13 C13 C 0 1 Y N N -17.804 12.973 -25.116 1.034  -3.518 0.798  C13 23H 21 
23H C16 C16 C 0 1 Y N N -15.997 12.856 -23.001 1.815  -1.164 -0.443 C16 23H 22 
23H C15 C15 C 0 1 Y N N -16.777 11.737 -23.337 2.694  -2.225 -0.367 C15 23H 23 
23H C14 C14 C 0 1 Y N N -17.688 11.786 -24.394 2.307  -3.404 0.256  C14 23H 24 
23H N6  N6  N 0 1 N N N -18.407 10.627 -24.637 3.200  -4.481 0.333  N6  23H 25 
23H C17 C17 C 0 1 N N N -19.380 10.385 -25.522 4.521  -4.252 0.473  C17 23H 26 
23H C18 C18 C 0 1 N N N -20.053 9.058  -25.645 5.493  -5.403 0.436  C18 23H 27 
23H O3  O3  O 0 1 N N N -19.766 11.279 -26.261 4.927  -3.120 0.629  O3  23H 28 
23H C4  C4  C 0 1 N N N -13.297 14.052 -24.338 -2.553 0.836  0.468  C4  23H 29 
23H N3  N3  N 0 1 Y N N -12.018 14.547 -24.774 -3.878 0.407  0.923  N3  23H 30 
23H N4  N4  N 0 1 Y N N -10.907 14.323 -24.018 -4.335 0.359  2.248  N4  23H 31 
23H N5  N5  N 0 1 Y N N -9.814  14.943 -24.563 -5.549 -0.067 2.267  N5  23H 32 
23H C10 C10 C 0 1 Y N N -10.281 15.585 -25.666 -5.975 -0.323 1.013  C10 23H 33 
23H C5  C5  C 0 1 Y N N -11.659 15.349 -25.788 -4.920 -0.020 0.135  C5  23H 34 
23H C9  C9  C 0 1 Y N N -9.583  16.376 -26.572 -7.186 -0.794 0.492  C9  23H 35 
23H C8  C8  C 0 1 Y N N -10.302 16.940 -27.640 -7.330 -0.959 -0.854 C8  23H 36 
23H C7  C7  C 0 1 Y N N -11.680 16.703 -27.763 -6.286 -0.665 -1.722 C7  23H 37 
23H C6  C6  C 0 1 Y N N -12.387 15.914 -26.848 -5.087 -0.193 -1.235 C6  23H 38 
23H H1  H1  H 0 1 N N N -15.468 16.822 -22.115 -0.721 1.804  -0.471 H1  23H 39 
23H H2  H2  H 0 1 N N N -15.658 18.841 -22.639 1.035  3.537  -0.190 H2  23H 40 
23H H3  H3  H 0 1 N N N -18.081 20.208 -23.869 4.135  2.894  -0.409 H3  23H 41 
23H H4  H4  H 0 1 N N N -17.559 21.179 -25.287 4.825  3.053  1.224  H4  23H 42 
23H H5  H5  H 0 1 N N N -17.796 19.406 -25.451 3.862  1.617  0.800  H5  23H 43 
23H H6  H6  H 0 1 N N N -15.070 21.015 -26.018 3.020  5.116  -0.153 H6  23H 44 
23H H7  H7  H 0 1 N N N -15.642 19.358 -26.408 1.954  5.421  1.239  H7  23H 45 
23H H8  H8  H 0 1 N N N -13.198 19.499 -26.453 3.893  5.217  2.770  H8  23H 46 
23H H9  H9  H 0 1 N N N -13.188 20.068 -24.750 4.960  4.911  1.378  H9  23H 47 
23H H10 H10 H 0 1 N N N -13.759 18.410 -25.140 4.166  6.494  1.561  H10 23H 48 
23H H11 H11 H 0 1 N N N -16.165 21.077 -22.535 2.365  2.046  2.754  H11 23H 49 
23H H12 H12 H 0 1 N N N -14.487 20.940 -23.159 3.328  3.481  3.178  H12 23H 50 
23H H13 H13 H 0 1 N N N -15.645 22.069 -23.939 1.571  3.628  2.937  H13 23H 51 
23H H14 H14 H 0 1 N N N -18.636 16.506 -24.211 0.320  -1.195 -2.240 H14 23H 52 
23H H15 H15 H 0 1 N N N -20.649 15.794 -22.618 1.328  -0.643 -4.668 H15 23H 53 
23H H16 H16 H 0 1 N N N -19.654 15.237 -20.231 1.847  1.925  -4.741 H16 23H 54 
23H H17 H17 H 0 1 N N N -17.346 15.189 -19.138 2.175  3.503  -1.858 H17 23H 55 
23H H18 H18 H 0 1 N N N -16.066 14.744 -20.318 1.123  3.955  -3.221 H18 23H 56 
23H H19 H19 H 0 1 N N N -16.273 16.458 -19.822 0.412  3.597  -1.628 H19 23H 57 
23H H20 H20 H 0 1 N N N -17.098 14.984 -25.374 -0.836 -2.545 1.145  H20 23H 58 
23H H21 H21 H 0 1 N N N -18.512 13.041 -25.929 0.732  -4.436 1.280  H21 23H 59 
23H H22 H22 H 0 1 N N N -15.313 12.805 -22.167 2.115  -0.247 -0.928 H22 23H 60 
23H H23 H23 H 0 1 N N N -16.670 10.825 -22.769 3.683  -2.138 -0.792 H23 23H 61 
23H H24 H24 H 0 1 N N N -18.159 9.849  -24.060 2.868  -5.391 0.287  H24 23H 62 
23H H25 H25 H 0 1 N N N -20.828 9.110  -26.424 5.817  -5.573 -0.591 H25 23H 63 
23H H26 H26 H 0 1 N N N -19.310 8.294  -25.917 6.359  -5.168 1.056  H26 23H 64 
23H H27 H27 H 0 1 N N N -20.517 8.792  -24.684 5.007  -6.302 0.817  H27 23H 65 
23H H28 H28 H 0 1 N N N -13.856 13.637 -25.190 -2.155 1.580  1.157  H28 23H 66 
23H H29 H29 H 0 1 N N N -13.163 13.273 -23.573 -2.634 1.270  -0.529 H29 23H 67 
23H H30 H30 H 0 1 N N N -8.523  16.551 -26.459 -8.006 -1.027 1.156  H30 23H 68 
23H H31 H31 H 0 1 N N N -9.794  17.556 -28.367 -8.267 -1.323 -1.251 H31 23H 69 
23H H32 H32 H 0 1 N N N -12.213 17.145 -28.592 -6.417 -0.801 -2.785 H32 23H 70 
23H H33 H33 H 0 1 N N N -13.449 15.747 -26.953 -4.278 0.034  -1.913 H33 23H 71 
# 
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 
23H C7  C8  DOUB Y N 1  
23H C7  C6  SING Y N 2  
23H C8  C9  SING Y N 3  
23H C6  C5  DOUB Y N 4  
23H C9  C10 DOUB Y N 5  
23H O3  C17 DOUB N N 6  
23H C5  C10 SING Y N 7  
23H C5  N3  SING Y N 8  
23H C10 N5  SING Y N 9  
23H C27 C28 SING N N 10 
23H C27 C24 SING N N 11 
23H C18 C17 SING N N 12 
23H C17 N6  SING N N 13 
23H O2  C3  DOUB N N 14 
23H C13 C12 DOUB Y N 15 
23H C13 C14 SING Y N 16 
23H C12 C11 SING Y N 17 
23H C25 C24 SING N N 18 
23H N3  C4  SING N N 19 
23H N3  N4  SING Y N 20 
23H N6  C14 SING N N 21 
23H N5  N4  DOUB Y N 22 
23H C24 N2  SING N N 23 
23H C24 C26 SING N N 24 
23H C14 C15 DOUB Y N 25 
23H C4  C1  SING N N 26 
23H C3  N2  SING N N 27 
23H C3  C2  SING N N 28 
23H C1  O1  DOUB N N 29 
23H C1  N1  SING N N 30 
23H C11 N1  SING N N 31 
23H C11 C16 DOUB Y N 32 
23H N1  C2  SING N N 33 
23H C15 C16 SING Y N 34 
23H C20 C19 DOUB Y N 35 
23H C20 C21 SING Y N 36 
23H C2  C19 SING N N 37 
23H C19 N7  SING Y N 38 
23H C21 C22 DOUB Y N 39 
23H N7  C22 SING Y N 40 
23H N7  C23 SING N N 41 
23H C2  H1  SING N N 42 
23H N2  H2  SING N N 43 
23H C25 H3  SING N N 44 
23H C25 H4  SING N N 45 
23H C25 H5  SING N N 46 
23H C27 H6  SING N N 47 
23H C27 H7  SING N N 48 
23H C28 H8  SING N N 49 
23H C28 H9  SING N N 50 
23H C28 H10 SING N N 51 
23H C26 H11 SING N N 52 
23H C26 H12 SING N N 53 
23H C26 H13 SING N N 54 
23H C20 H14 SING N N 55 
23H C21 H15 SING N N 56 
23H C22 H16 SING N N 57 
23H C23 H17 SING N N 58 
23H C23 H18 SING N N 59 
23H C23 H19 SING N N 60 
23H C12 H20 SING N N 61 
23H C13 H21 SING N N 62 
23H C16 H22 SING N N 63 
23H C15 H23 SING N N 64 
23H N6  H24 SING N N 65 
23H C18 H25 SING N N 66 
23H C18 H26 SING N N 67 
23H C18 H27 SING N N 68 
23H C4  H28 SING N N 69 
23H C4  H29 SING N N 70 
23H C9  H30 SING N N 71 
23H C8  H31 SING N N 72 
23H C7  H32 SING N N 73 
23H C6  H33 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 
23H SMILES           ACDLabs              12.01 "O=C(Nc1ccc(cc1)N(C(=O)Cn3nnc2ccccc23)C(c4cccn4C)C(=O)NC(C)(C)CC)C"                                                                                                                              
23H InChI            InChI                1.03  "InChI=1S/C28H33N7O3/c1-6-28(3,4)30-27(38)26(24-12-9-17-33(24)5)35(21-15-13-20(14-16-21)29-19(2)36)25(37)18-34-23-11-8-7-10-22(23)31-32-34/h7-17,26H,6,18H2,1-5H3,(H,29,36)(H,30,38)/t26-/m1/s1" 
23H InChIKey         InChI                1.03  BCIIGGMNYNWRQK-AREMUKBSSA-N                                                                                                                                                                      
23H SMILES_CANONICAL CACTVS               3.385 "CCC(C)(C)NC(=O)[C@H](N(C(=O)Cn1nnc2ccccc12)c3ccc(NC(C)=O)cc3)c4cccn4C"                                                                                                                          
23H SMILES           CACTVS               3.385 "CCC(C)(C)NC(=O)[CH](N(C(=O)Cn1nnc2ccccc12)c3ccc(NC(C)=O)cc3)c4cccn4C"                                                                                                                           
23H SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCC(C)(C)NC(=O)[C@@H](c1cccn1C)N(c2ccc(cc2)NC(=O)C)C(=O)Cn3c4ccccc4nn3"                                                                                                                         
23H SMILES           "OpenEye OEToolkits" 1.7.6 "CCC(C)(C)NC(=O)C(c1cccn1C)N(c2ccc(cc2)NC(=O)C)C(=O)Cn3c4ccccc4nn3"                                                                                                                              
# 
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 
23H "SYSTEMATIC NAME" ACDLabs              12.01 "N-[4-(acetylamino)phenyl]-2-(1H-benzotriazol-1-yl)-N-[(1R)-2-[(2-methylbutan-2-yl)amino]-1-(1-methyl-1H-pyrrol-2-yl)-2-oxoethyl]acetamide" 
23H "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2R)-2-[(4-acetamidophenyl)-[2-(benzotriazol-1-yl)ethanoyl]amino]-N-(2-methylbutan-2-yl)-2-(1-methylpyrrol-2-yl)ethanamide"                
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
23H "Create component" 2013-08-26 RCSB 
23H "Initial release"  2013-10-02 RCSB 
# 
